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CHEMBRIDGE-ZINC00186316

 MMsINC code: MMs00594014
Type: Neutral
Formula: C19H18N2O2
SMILES:   O1CCOc2c1cc(Nc1nc3c(cc(cc3)C)c(c1)C)cc2
InChI:   InChI=1/C19H18N2O2/c1-12-3-5-16-15(9-12)13(2)10-19(21-16)20-14-4-6-17-18(11-14)23-8-7-22-17/h3-6,9-11H,7-8H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.365 g/mol  logS: -5.10244  SlogP: 4.36644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286132  Sterimol/B1: 2.36797  Sterimol/B2: 2.75266  Sterimol/B3: 3.28769
  Sterimol/B4: 7.53111  Sterimol/L: 15.6181 
 
 Surface and Volume Properties
  Accessible surface: 550.908  Positive charged surface: 368.437  Negative charged surface: 177.935  Volume: 301.125
  Hydrophobic surface: 495.641  Hydrophilic surface: 55.267
 
 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.