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PUBCHEM-ZINC06294925

 MMsINC code: MMs03663568
Type: Neutral
Formula: C25H22N2O4
SMILES:   O(C)c1cc(ccc1)C(=O)C=1C(N(CCc2ccccc2)C(=O)C=1O)c1ccncc1
InChI:   InChI=1/C25H22N2O4/c1-31-20-9-5-8-19(16-20)23(28)21-22(18-10-13-26-14-11-18)27(25(30)24(21)29)15-12-17-6-3-2-4-7-17/h2-11,13-14,16,22,29H,12,15H2,1H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -4.48421  SlogP: 4.00667  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116933  Sterimol/B1: 3.77319  Sterimol/B2: 4.4534  Sterimol/B3: 6.22661
  Sterimol/B4: 6.76902  Sterimol/L: 19.721 
 
 Surface and Volume Properties
  Accessible surface: 680.487  Positive charged surface: 435.187  Negative charged surface: 245.3  Volume: 398.25
  Hydrophobic surface: 547.787  Hydrophilic surface: 132.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03663571
PUBCHEM-ZINC06294925


MMs03663572
PUBCHEM-ZINC06294925


MMs03663569
PUBCHEM-ZINC06294925


MMs03663570
PUBCHEM-ZINC06294925