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PUBCHEM-ZINC04759680

 MMsINC code: MMs03166796
Type: Neutral
Formula: C18H19ClN2
SMILES:   Clc1cc2C3N(CCc4c3cccc4)CCN(c2cc1)C
InChI:   InChI=1/C18H19ClN2/c1-20-10-11-21-9-8-13-4-2-3-5-15(13)18(21)16-12-14(19)6-7-17(16)20/h2-7,12,18H,8-11H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.817 g/mol  logS: -4.01864  SlogP: 3.83277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933717  Sterimol/B1: 2.53121  Sterimol/B2: 4.04714  Sterimol/B3: 4.24887
  Sterimol/B4: 7.11401  Sterimol/L: 12.7804 
 
 Surface and Volume Properties
  Accessible surface: 488.261  Positive charged surface: 312.22  Negative charged surface: 176.041  Volume: 285
  Hydrophobic surface: 474.246  Hydrophilic surface: 14.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs03166797
PUBCHEM-ZINC04759680