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COMGENEX-ZINC06688776

 MMsINC code: MMs01183791
Type: Tautomer
Formula: C14H18ClN3+2
SMILES:   Clc1cc(ccc1)Cn1cc[nH+]c1C[NH2+]C1CC1
InChI:   InChI=1/C14H16ClN3/c15-12-3-1-2-11(8-12)10-18-7-6-16-14(18)9-17-13-4-5-13/h1-3,6-8,13,17H,4-5,9-10H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.772 g/mol  logS: -2.46122  SlogP: 1.7625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250102  Sterimol/B1: 2.6284  Sterimol/B2: 3.20419  Sterimol/B3: 5.73982
  Sterimol/B4: 7.07369  Sterimol/L: 11.6778 
 
 Surface and Volume Properties
  Accessible surface: 474.263  Positive charged surface: 329.22  Negative charged surface: 145.043  Volume: 265.875
  Hydrophobic surface: 333.471  Hydrophilic surface: 140.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs01183790
COMGENEX-ZINC06688776