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CHEMBLOCK-ZINC06667811

 MMsINC code: MMs00581950
Type: Neutral
Formula: C17H18N2O2
SMILES:   OC(=O)c1cc(n(CCc2c3c([nH]c2)cccc3)c1C)C
InChI:   InChI=1/C17H18N2O2/c1-11-9-15(17(20)21)12(2)19(11)8-7-13-10-18-16-6-4-3-5-14(13)16/h3-6,9-10,18H,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)=38.6617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.343 g/mol  logS: -2.43756  SlogP: 3.79351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257336  Sterimol/B1: 2.35806  Sterimol/B2: 2.77915  Sterimol/B3: 2.99807
  Sterimol/B4: 7.30014  Sterimol/L: 16.3932 
 
 Surface and Volume Properties
  Accessible surface: 516.377  Positive charged surface: 302.86  Negative charged surface: 209.337  Volume: 281.625
  Hydrophobic surface: 369.471  Hydrophilic surface: 146.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00581951
CHEMBLOCK-ZINC06667811