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PUBCHEM-ZINC06269487

 MMsINC code: MMs03650211
Type: Ionized
Formula: C16H19ClN3+
SMILES:   Clc1ccccc1C([NH+]1CCNCC1)c1cccnc1
InChI:   InChI=1/C16H18ClN3/c17-15-6-2-1-5-14(15)16(13-4-3-7-19-12-13)20-10-8-18-9-11-20/h1-7,12,16,18H,8-11H2/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.802 g/mol  logS: -2.39177  SlogP: 1.408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251241  Sterimol/B1: 2.46423  Sterimol/B2: 2.46579  Sterimol/B3: 6.12382
  Sterimol/B4: 8.9026  Sterimol/L: 11.7912 
 
 Surface and Volume Properties
  Accessible surface: 506.125  Positive charged surface: 344.309  Negative charged surface: 161.816  Volume: 285.25
  Hydrophobic surface: 446.186  Hydrophilic surface: 59.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03650210
PUBCHEM-ZINC06269487