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CHEMBRIDGE-ZINC04137069

 MMsINC code: MMs00762940
Type: Neutral
Formula: C19H20N2O2
SMILES:   OC(=O)CCCc1c2c([nH]c1-c1ncccc1)cc(cc2C)C
InChI:   InChI=1/C19H20N2O2/c1-12-10-13(2)18-14(6-5-8-17(22)23)19(21-16(18)11-12)15-7-3-4-9-20-15/h3-4,7,9-11,21H,5-6,8H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -3.84302  SlogP: 4.25401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643227  Sterimol/B1: 3.26099  Sterimol/B2: 4.10112  Sterimol/B3: 6.02387
  Sterimol/B4: 6.80561  Sterimol/L: 14.319 
 
 Surface and Volume Properties
  Accessible surface: 558.024  Positive charged surface: 344.873  Negative charged surface: 209.666  Volume: 309.25
  Hydrophobic surface: 432.646  Hydrophilic surface: 125.378
 
 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


MMs00762941
CHEMBRIDGE-ZINC04137069