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LOPAC-ZINC01530860

 MMsINC code: MMs02125478
Type: Neutral
Formula: C18H27ClN3+
SMILES:   Clc1cc2nccc(NC(CCC[NH+](CC)CC)C)c2cc1
InChI:   InChI=1/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.888 g/mol  logS: -3.76284  SlogP: 3.3935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103763  Sterimol/B1: 2.78682  Sterimol/B2: 4.44709  Sterimol/B3: 4.98696
  Sterimol/B4: 8.16747  Sterimol/L: 15.7721 
 
 Surface and Volume Properties
  Accessible surface: 610.458  Positive charged surface: 407.654  Negative charged surface: 197.346  Volume: 340.375
  Hydrophobic surface: 501.336  Hydrophilic surface: 109.122
 
 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


MMs02125479
LOPAC-ZINC01530860