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PUBCHEM-ZINC05746555

 MMsINC code: MMs03369135
Type: Neutral
Formula: C24H23N3O2
SMILES:   O(C)c1ccc(cc1)\C=C\C(n1nnc2c1cccc2)C(O)c1ccc(cc1)C
InChI:   InChI=1/C24H23N3O2/c1-17-7-12-19(13-8-17)24(28)23(16-11-18-9-14-20(29-2)15-10-18)27-22-6-4-3-5-21(22)25-26-27/h3-16,23-24,28H,1-2H3/b16-11+/t23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.467 g/mol  logS: -5.41405  SlogP: 4.92742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984354  Sterimol/B1: 2.80344  Sterimol/B2: 4.0897  Sterimol/B3: 4.34895
  Sterimol/B4: 8.14457  Sterimol/L: 19.2079 
 
 Surface and Volume Properties
  Accessible surface: 680.411  Positive charged surface: 397.537  Negative charged surface: 282.874  Volume: 384.5
  Hydrophobic surface: 589.525  Hydrophilic surface: 90.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.