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COMGENEX-ZINC06689247

 MMsINC code: MMs01184352
Type: Tautomer
Formula: C17H24ClN3+2
SMILES:   Clc1ccccc1Cn1cc[nH+]c1C[NH2+]C1CCCCC1
InChI:   InChI=1/C17H22ClN3/c18-16-9-5-4-6-14(16)13-21-11-10-19-17(21)12-20-15-7-2-1-3-8-15/h4-6,9-11,15,20H,1-3,7-8,12-13H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.853 g/mol  logS: -3.37998  SlogP: 2.9328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124192  Sterimol/B1: 2.93759  Sterimol/B2: 3.1264  Sterimol/B3: 3.76403
  Sterimol/B4: 8.53479  Sterimol/L: 13.739 
 
 Surface and Volume Properties
  Accessible surface: 534.982  Positive charged surface: 404.658  Negative charged surface: 130.325  Volume: 314
  Hydrophobic surface: 438.827  Hydrophilic surface: 96.155
 
 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:


MMs01184351
COMGENEX-ZINC06689247