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PUBCHEM-ZINC06388152

 MMsINC code: MMs03701122
Type: Neutral
Formula: C18H22ClN3
SMILES:   Clc1cc(ccc1)C(N1CCNCC1)c1ncc(cc1)CC
InChI:   InChI=1/C18H22ClN3/c1-2-14-6-7-17(21-13-14)18(22-10-8-20-9-11-22)15-4-3-5-16(19)12-15/h3-7,12-13,18,20H,2,8-11H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.848 g/mol  logS: -3.24477  SlogP: 3.38747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152615  Sterimol/B1: 3.75925  Sterimol/B2: 5.22098  Sterimol/B3: 5.2985
  Sterimol/B4: 6.52215  Sterimol/L: 13.9267 
 
 Surface and Volume Properties
  Accessible surface: 568.128  Positive charged surface: 382.291  Negative charged surface: 185.837  Volume: 315.625
  Hydrophobic surface: 516.99  Hydrophilic surface: 51.138
 
 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


MMs03701123
PUBCHEM-ZINC06388152