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PUBCHEM-ZINC00977278

 MMsINC code: MMs02747801
Type: Neutral
Formula: C25H22N2O4
SMILES:   O(C(=O)c1ccc(cc1)C)c1cc(NC(=O)C2CC(=O)N(C2)c2ccccc2)ccc1
InChI:   InChI=1/C25H22N2O4/c1-17-10-12-18(13-11-17)25(30)31-22-9-5-6-20(15-22)26-24(29)19-14-23(28)27(16-19)21-7-3-2-4-8-21/h2-13,15,19H,14,16H2,1H3,(H,26,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -5.85263  SlogP: 4.20582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376219  Sterimol/B1: 3.33593  Sterimol/B2: 3.90803  Sterimol/B3: 4.47421
  Sterimol/B4: 4.99664  Sterimol/L: 22.8937 
 
 Surface and Volume Properties
  Accessible surface: 725.902  Positive charged surface: 415.232  Negative charged surface: 310.67  Volume: 398.5
  Hydrophobic surface: 629.727  Hydrophilic surface: 96.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.