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PUBCHEM-ZINC06547706

 MMsINC code: MMs03790890
Type: Ionized
Formula: C17H21ClN3+
SMILES:   Clc1cc(ccc1)C([NH+]1CCNCC1)c1ncccc1C
InChI:   InChI=1/C17H20ClN3/c1-13-4-3-7-20-16(13)17(21-10-8-19-9-11-21)14-5-2-6-15(18)12-14/h2-7,12,17,19H,8-11H2,1H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.829 g/mol  logS: -2.70516  SlogP: 1.71642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306428  Sterimol/B1: 2.29755  Sterimol/B2: 4.69679  Sterimol/B3: 7.01346
  Sterimol/B4: 7.23019  Sterimol/L: 11.4843 
 
 Surface and Volume Properties
  Accessible surface: 534.51  Positive charged surface: 354.68  Negative charged surface: 179.831  Volume: 303
  Hydrophobic surface: 492.985  Hydrophilic surface: 41.525
 
 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:


MMs03790889
PUBCHEM-ZINC06547706