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NCID-ZINC01706242

 MMsINC code: MMs02334604
Type: Neutral
Formula: C16H23ClN3+
SMILES:   Clc1cc2nccc(NCCC[NH2+]CC(C)C)c2cc1
InChI:   InChI=1/C16H22ClN3/c1-12(2)11-18-7-3-8-19-15-6-9-20-16-10-13(17)4-5-14(15)16/h4-6,9-10,12,18H,3,7-8,11H2,1-2H3,(H,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.834 g/mol  logS: -3.17924  SlogP: 2.9096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181107  Sterimol/B1: 2.46739  Sterimol/B2: 3.40459  Sterimol/B3: 3.54664
  Sterimol/B4: 6.60195  Sterimol/L: 19.2942 
 
 Surface and Volume Properties
  Accessible surface: 581.139  Positive charged surface: 391.057  Negative charged surface: 185.324  Volume: 303.125
  Hydrophobic surface: 486.745  Hydrophilic surface: 94.394
 
 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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Ions/Tautomers related molecules


MMs02334605
NCID-ZINC01706242