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COMGENEX-ZINC06682308

 MMsINC code: MMs01180476
Type: Neutral
Formula: C17H15FN2O2
SMILES:   Fc1cc2c([nH]cc2CNCc2cc3OCOc3cc2)cc1
InChI:   InChI=1/C17H15FN2O2/c18-13-2-3-15-14(6-13)12(9-20-15)8-19-7-11-1-4-16-17(5-11)22-10-21-16/h1-6,9,19-20H,7-8,10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.317 g/mol  logS: -3.43326  SlogP: 3.8583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774453  Sterimol/B1: 2.85087  Sterimol/B2: 2.9022  Sterimol/B3: 4.06881
  Sterimol/B4: 6.78083  Sterimol/L: 15.451 
 
 Surface and Volume Properties
  Accessible surface: 539.414  Positive charged surface: 329.969  Negative charged surface: 204.826  Volume: 276.75
  Hydrophobic surface: 410.279  Hydrophilic surface: 129.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01180477
COMGENEX-ZINC06682308