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ENAMINE-ZINC06651205

 MMsINC code: MMs01692038
Type: Ionized
Formula: C13H17ClN3+
SMILES:   Clc1ccc(cc1)C[NH2+]CCCn1ccnc1
InChI:   InChI=1/C13H16ClN3/c14-13-4-2-12(3-5-13)10-15-6-1-8-17-9-7-16-11-17/h2-5,7,9,11,15H,1,6,8,10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.753 g/mol  logS: -2.32962  SlogP: 2.223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797674  Sterimol/B1: 2.48842  Sterimol/B2: 3.48066  Sterimol/B3: 4.07322
  Sterimol/B4: 4.87481  Sterimol/L: 16.9996 
 
 Surface and Volume Properties
  Accessible surface: 513.35  Positive charged surface: 338.954  Negative charged surface: 174.396  Volume: 252.5
  Hydrophobic surface: 441.009  Hydrophilic surface: 72.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs01692036
ENAMINE-ZINC06651205