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CHEMBLOCK-ZINC00062696

 MMsINC code: MMs00492628
Type: Tautomer
Formula: C17H25ClN2
SMILES:   Clc1ccc(cc1)C(N1CCCCC1)N1CCCCC1
InChI:   InChI=1/C17H25ClN2/c18-16-9-7-15(8-10-16)17(19-11-3-1-4-12-19)20-13-5-2-6-14-20/h7-10,17H,1-6,11-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.854 g/mol  logS: -3.27754  SlogP: 4.4059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227607  Sterimol/B1: 3.02778  Sterimol/B2: 4.83997  Sterimol/B3: 5.15937
  Sterimol/B4: 5.3732  Sterimol/L: 13.1295 
 
 Surface and Volume Properties
  Accessible surface: 507.94  Positive charged surface: 336.659  Negative charged surface: 171.281  Volume: 292.125
  Hydrophobic surface: 505.872  Hydrophilic surface: 2.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00492627
CHEMBLOCK-ZINC00062696