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OTAVA-ZINC05510904

 MMsINC code: MMs02598973
Type: Neutral
Formula: C19H18N2O2
SMILES:   OC(=O)c1cc2c(nc(cc2Nc2ccc(cc2C)C)C)cc1
InChI:   InChI=1/C19H18N2O2/c1-11-4-6-16(12(2)8-11)21-18-9-13(3)20-17-7-5-14(19(22)23)10-15(17)18/h4-10H,1-3H3,(H,20,21)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.365 g/mol  logS: -4.51092  SlogP: 4.60186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493829  Sterimol/B1: 2.69232  Sterimol/B2: 4.07102  Sterimol/B3: 4.75469
  Sterimol/B4: 6.44307  Sterimol/L: 15.6676 
 
 Surface and Volume Properties
  Accessible surface: 556.307  Positive charged surface: 331.19  Negative charged surface: 220.28  Volume: 301.5
  Hydrophobic surface: 438.553  Hydrophilic surface: 117.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02598974
OTAVA-ZINC05510904