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NCID-ZINC04707040

 MMsINC code: MMs02395244
Type: Neutral
Formula: C23H19ClN2O
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(N3CCCc4c3cccc4)c2cc1
InChI:   InChI=1/C23H19ClN2O/c1-27-17-9-11-20-19(14-17)23(18-10-8-16(24)13-21(18)25-20)26-12-4-6-15-5-2-3-7-22(15)26/h2-3,5,7-11,13-14H,4,6,12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.871 g/mol  logS: -6.74168  SlogP: 6.13427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259104  Sterimol/B1: 4.80662  Sterimol/B2: 4.94919  Sterimol/B3: 4.95074
  Sterimol/B4: 8.73074  Sterimol/L: 13.2171 
 
 Surface and Volume Properties
  Accessible surface: 603.048  Positive charged surface: 352.765  Negative charged surface: 246.093  Volume: 355
  Hydrophobic surface: 562.632  Hydrophilic surface: 40.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.