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NCID-ZINC01706629

 MMsINC code: MMs02335091
Type: Neutral
Formula: C18H25ClN3+
SMILES:   Clc1cc2nccc(NC(\C=C\C[NH+](CC)CC)C)c2cc1
InChI:   InChI=1/C18H24ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h6-11,13-14H,4-5,12H2,1-3H3,(H,20,21)/p+1/b7-6+/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.872 g/mol  logS: -3.86512  SlogP: 3.1695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961103  Sterimol/B1: 2.92002  Sterimol/B2: 4.85614  Sterimol/B3: 5.69479
  Sterimol/B4: 6.13221  Sterimol/L: 16.3097 
 
 Surface and Volume Properties
  Accessible surface: 612.709  Positive charged surface: 397.276  Negative charged surface: 209.455  Volume: 333
  Hydrophobic surface: 497.386  Hydrophilic surface: 115.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs02335092
NCID-ZINC01706629