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CHEMBRIDGE-ZINC00210481

 MMsINC code: MMs00595993
Type: Neutral
Formula: C18H16N2O2
SMILES:   O=C(c1c2c(ccc1)cccc2)c1nc2CCCCc2n1O
InChI:   InChI=1/C18H16N2O2/c21-17(14-9-5-7-12-6-1-2-8-13(12)14)18-19-15-10-3-4-11-16(15)20(18)22/h1-2,5-9,22H,3-4,10-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.338 g/mol  logS: -4.31435  SlogP: 3.38334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147223  Sterimol/B1: 2.92818  Sterimol/B2: 2.97332  Sterimol/B3: 3.98053
  Sterimol/B4: 5.71014  Sterimol/L: 16.1485 
 
 Surface and Volume Properties
  Accessible surface: 522.217  Positive charged surface: 331.145  Negative charged surface: 180.001  Volume: 280
  Hydrophobic surface: 443.435  Hydrophilic surface: 78.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.