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PUBCHEM-ZINC06116430

 MMsINC code: MMs03545385
Type: Neutral
Formula: C20H25ClN2
SMILES:   Clc1ccc(cc1)C(NCCN1CCCCC1)c1ccccc1
InChI:   InChI=1/C20H25ClN2/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)22-13-16-23-14-5-2-6-15-23/h1,3-4,7-12,20,22H,2,5-6,13-16H2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.887 g/mol  logS: -4.27961  SlogP: 4.6004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103091  Sterimol/B1: 2.50866  Sterimol/B2: 3.47572  Sterimol/B3: 4.54738
  Sterimol/B4: 9.21025  Sterimol/L: 17.0505 
 
 Surface and Volume Properties
  Accessible surface: 618.915  Positive charged surface: 385.506  Negative charged surface: 233.409  Volume: 337.875
  Hydrophobic surface: 611.699  Hydrophilic surface: 7.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03545386
PUBCHEM-ZINC06116430