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PUBCHEM-ZINC03688610

 MMsINC code: MMs03042670
Type: Neutral
Formula: C19H20N2O2
SMILES:   OC(=O)c1cc2c([nH]c(-c3ccccc3)c2CCCCN)cc1
InChI:   InChI=1/C19H20N2O2/c20-11-5-4-8-15-16-12-14(19(22)23)9-10-17(16)21-18(15)13-6-2-1-3-7-13/h1-3,6-7,9-10,12,21H,4-5,8,11,20H2,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -4.16929  SlogP: 3.81447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910249  Sterimol/B1: 2.32403  Sterimol/B2: 3.46346  Sterimol/B3: 3.5612
  Sterimol/B4: 9.57601  Sterimol/L: 15.1099 
 
 Surface and Volume Properties
  Accessible surface: 574.787  Positive charged surface: 371.001  Negative charged surface: 199.143  Volume: 307.625
  Hydrophobic surface: 386.619  Hydrophilic surface: 188.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.