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CHEMBRIDGE-ZINC04811232

 MMsINC code: MMs00789767
Type: Neutral
Formula: C19H26ClN2+
SMILES:   Clc1ccccc1NC1CC[NH+](CC1)CC1C2CC(C1)C=C2
InChI:   InChI=1/C19H25ClN2/c20-18-3-1-2-4-19(18)21-17-7-9-22(10-8-17)13-16-12-14-5-6-15(16)11-14/h1-6,14-17,21H,7-13H2/p+1/t14-,15+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.884 g/mol  logS: -3.76474  SlogP: 3.0114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721983  Sterimol/B1: 2.44463  Sterimol/B2: 3.47334  Sterimol/B3: 4.06552
  Sterimol/B4: 6.02553  Sterimol/L: 17.3591 
 
 Surface and Volume Properties
  Accessible surface: 588.136  Positive charged surface: 404.071  Negative charged surface: 184.065  Volume: 327
  Hydrophobic surface: 538.316  Hydrophilic surface: 49.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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


MMs00789768
CHEMBRIDGE-ZINC04811232