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NCID-ZINC01687515

 MMsINC code: MMs02320231
Type: Neutral
Formula: C18H25ClN3+
SMILES:   Clc1cc2nccc(NC3CCC([NH2+]C(C)C)CC3)c2cc1
InChI:   InChI=1/C18H24ClN3/c1-12(2)21-14-4-6-15(7-5-14)22-17-9-10-20-18-11-13(19)3-8-16(17)18/h3,8-12,14-15,21H,4-7H2,1-2H3,(H,20,22)/p+1/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.872 g/mol  logS: -3.85706  SlogP: 3.5831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881184  Sterimol/B1: 3.20127  Sterimol/B2: 4.34144  Sterimol/B3: 4.38803
  Sterimol/B4: 5.74129  Sterimol/L: 16.7976 
 
 Surface and Volume Properties
  Accessible surface: 584.703  Positive charged surface: 379.395  Negative charged surface: 201.021  Volume: 324.125
  Hydrophobic surface: 508.87  Hydrophilic surface: 75.833
 
 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


MMs02320232
NCID-ZINC01687515