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PUBCHEM-ZINC03724293

 MMsINC code: MMs03057430
Type: Neutral
Formula: C18H21ClN2O
SMILES:   Clc1cc(ccc1)C(N1CCNCC1)c1ccc(OC)cc1
InChI:   InChI=1/C18H21ClN2O/c1-22-17-7-5-14(6-8-17)18(21-11-9-20-10-12-21)15-3-2-4-16(19)13-15/h2-8,13,18,20H,9-12H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.832 g/mol  logS: -3.72468  SlogP: 3.4387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224876  Sterimol/B1: 4.39942  Sterimol/B2: 5.24951  Sterimol/B3: 5.54739
  Sterimol/B4: 6.52278  Sterimol/L: 13.9171 
 
 Surface and Volume Properties
  Accessible surface: 556.78  Positive charged surface: 378.11  Negative charged surface: 178.669  Volume: 310.75
  Hydrophobic surface: 514.503  Hydrophilic surface: 42.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03057431
PUBCHEM-ZINC03724293