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NCID-ZINC01706241

 MMsINC code: MMs02334603
Type: Tautomer
Formula: C15H21ClN3+
SMILES:   Clc1cc2nccc(NCCC[NH2+]C(C)C)c2cc1
InChI:   InChI=1/C15H20ClN3/c1-11(2)17-7-3-8-18-14-6-9-19-15-10-12(16)4-5-13(14)15/h4-6,9-11,17H,3,7-8H2,1-2H3,(H,18,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.807 g/mol  logS: -3.10291  SlogP: 2.662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228926  Sterimol/B1: 2.39518  Sterimol/B2: 3.84631  Sterimol/B3: 4.40467
  Sterimol/B4: 5.55229  Sterimol/L: 18.1665 
 
 Surface and Volume Properties
  Accessible surface: 552.945  Positive charged surface: 359.759  Negative charged surface: 187.791  Volume: 285.375
  Hydrophobic surface: 456.988  Hydrophilic surface: 95.957
 
 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:


MMs02334602
NCID-ZINC01706241