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CHEMDIV-ZINC00429739

 MMsINC code: MMs00853493
Type: Neutral
Formula: C20H19ClN2O
SMILES:   Clc1cc(Nc2c3CCCCc3nc3c2cccc3)c(OC)cc1
InChI:   InChI=1/C20H19ClN2O/c1-24-19-11-10-13(21)12-18(19)23-20-14-6-2-4-8-16(14)22-17-9-5-3-7-15(17)20/h2,4,6,8,10-12H,3,5,7,9H2,1H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.838 g/mol  logS: -5.46722  SlogP: 5.51914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199216  Sterimol/B1: 2.55261  Sterimol/B2: 5.17226  Sterimol/B3: 7.13497
  Sterimol/B4: 7.85517  Sterimol/L: 12.8667 
 
 Surface and Volume Properties
  Accessible surface: 573.98  Positive charged surface: 359.653  Negative charged surface: 211.535  Volume: 322.625
  Hydrophobic surface: 542.313  Hydrophilic surface: 31.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.