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NCID-ZINC01709183

 MMsINC code: MMs02336843
Type: Neutral
Formula: C18H27ClN3+
SMILES:   Clc1cc2nccc(NC(CCCC[NH2+]C(C)C)C)c2cc1
InChI:   InChI=1/C18H26ClN3/c1-13(2)20-10-5-4-6-14(3)22-17-9-11-21-18-12-15(19)7-8-16(17)18/h7-9,11-14,20H,4-6,10H2,1-3H3,(H,21,22)/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.888 g/mol  logS: -3.83366  SlogP: 3.8307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762355  Sterimol/B1: 3.87548  Sterimol/B2: 4.03631  Sterimol/B3: 6.32334
  Sterimol/B4: 7.05056  Sterimol/L: 15.8101 
 
 Surface and Volume Properties
  Accessible surface: 633.088  Positive charged surface: 420.601  Negative charged surface: 207.077  Volume: 339.125
  Hydrophobic surface: 521.843  Hydrophilic surface: 111.245
 
 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


MMs02336844
NCID-ZINC01709183