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CHEMBRIDGE-ZINC04007607

 MMsINC code: MMs00758658
Type: Neutral
Formula: C18H24ClN2+
SMILES:   Clc1ccc(N2CC[NH+](CC2)CC2C3CC(C2)C=C3)cc1
InChI:   InChI=1/C18H23ClN2/c19-17-3-5-18(6-4-17)21-9-7-20(8-10-21)13-16-12-14-1-2-15(16)11-14/h1-6,14-16H,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)=113.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.857 g/mol  logS: -3.49215  SlogP: 2.2571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686604  Sterimol/B1: 2.86781  Sterimol/B2: 3.3568  Sterimol/B3: 4.18089
  Sterimol/B4: 4.83276  Sterimol/L: 17.9757 
 
 Surface and Volume Properties
  Accessible surface: 559.229  Positive charged surface: 378.516  Negative charged surface: 180.713  Volume: 312.25
  Hydrophobic surface: 499.551  Hydrophilic surface: 59.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00758659
CHEMBRIDGE-ZINC04007607