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NCID-ZINC01687513

 MMsINC code: MMs02320228
Type: Tautomer
Formula: C17H23ClN3+
SMILES:   Clc1cc2nccc(NC3CCC([NH2+]CC)CC3)c2cc1
InChI:   InChI=1/C17H22ClN3/c1-2-19-13-4-6-14(7-5-13)21-16-9-10-20-17-11-12(18)3-8-15(16)17/h3,8-11,13-14,19H,2,4-7H2,1H3,(H,20,21)/p+1/t13-,14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.845 g/mol  logS: -3.52985  SlogP: 3.1946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417907  Sterimol/B1: 2.934  Sterimol/B2: 3.73601  Sterimol/B3: 4.56167
  Sterimol/B4: 4.94833  Sterimol/L: 19.0269 
 
 Surface and Volume Properties
  Accessible surface: 569.825  Positive charged surface: 381.661  Negative charged surface: 182.218  Volume: 309.375
  Hydrophobic surface: 492.946  Hydrophilic surface: 76.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02320227
NCID-ZINC01687513