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CHEMDIV-ZINC01063436

 MMsINC code: MMs00862030
Type: Neutral
Formula: C19H16N2O2
SMILES:   OC(=O)c1ccc(N2CCc3cc4c(nc23)cc(cc4)C)cc1
InChI:   InChI=1/C19H16N2O2/c1-12-2-3-14-11-15-8-9-21(18(15)20-17(14)10-12)16-6-4-13(5-7-16)19(22)23/h2-7,10-11H,8-9H2,1H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.349 g/mol  logS: -4.66314  SlogP: 3.93559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00898583  Sterimol/B1: 2.23359  Sterimol/B2: 2.38388  Sterimol/B3: 2.51237
  Sterimol/B4: 8.59363  Sterimol/L: 16.0287 
 
 Surface and Volume Properties
  Accessible surface: 538.582  Positive charged surface: 320.34  Negative charged surface: 212.932  Volume: 292.875
  Hydrophobic surface: 417.969  Hydrophilic surface: 120.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00862031
CHEMDIV-ZINC01063436