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SPECS-ZINC00685801

 MMsINC code: MMs03933439
Type: Neutral
Formula: C24H19N3O2
SMILES:   O\1c2c(C=C(/C/1=N/c1ccc(cc1)C)c1[nH]c3c(n1)cccc3)cccc2OC
InChI:   InChI=1/C24H19N3O2/c1-15-10-12-17(13-11-15)25-24-18(23-26-19-7-3-4-8-20(19)27-23)14-16-6-5-9-21(28-2)22(16)29-24/h3-14H,1-2H3,(H,26,27)/b25-24-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.435 g/mol  logS: -7.24294  SlogP: 5.54312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377598  Sterimol/B1: 2.45932  Sterimol/B2: 3.36869  Sterimol/B3: 3.69949
  Sterimol/B4: 11.4334  Sterimol/L: 16.814 
 
 Surface and Volume Properties
  Accessible surface: 658.464  Positive charged surface: 418.854  Negative charged surface: 239.609  Volume: 368.875
  Hydrophobic surface: 617.058  Hydrophilic surface: 41.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.