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PUBCHEM-ZINC06257643

 MMsINC code: MMs03643275
Type: Ionized
Formula: C16H19ClN3+
SMILES:   Clc1ccc(cc1)C([NH+]1CCNCC1)c1cccnc1
InChI:   InChI=1/C16H18ClN3/c17-15-5-3-13(4-6-15)16(14-2-1-7-19-12-14)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)=79.3711 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: 0.236382  Sterimol/B1: 2.7602  Sterimol/B2: 3.12131  Sterimol/B3: 4.3626
  Sterimol/B4: 9.33472  Sterimol/L: 12.9881 
 
 Surface and Volume Properties
  Accessible surface: 516.007  Positive charged surface: 343.577  Negative charged surface: 172.43  Volume: 286
  Hydrophobic surface: 456.464  Hydrophilic surface: 59.543
 
 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:


MMs03643274
PUBCHEM-ZINC06257643