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PUBCHEM-ZINC05564099

 MMsINC code: MMs03308037
Type: Neutral
Formula: C17H18Cl2N3O+
SMILES:   Clc1cc(Cl)cc(CNc2[n+](c3c([nH]2)cccc3)CCC)c1O
InChI:   InChI=1/C17H17Cl2N3O/c1-2-7-22-15-6-4-3-5-14(15)21-17(22)20-10-11-8-12(18)9-13(19)16(11)23/h3-6,8-9H,2,7,10H2,1H3,(H2,20,21,23)/p+1

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Potential Energy
Epot(MMFF94)=19.1735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.257 g/mol  logS: -5.47591  SlogP: 5.0227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925618  Sterimol/B1: 2.12282  Sterimol/B2: 4.18085  Sterimol/B3: 4.74786
  Sterimol/B4: 8.97552  Sterimol/L: 15.8131 
 
 Surface and Volume Properties
  Accessible surface: 592.486  Positive charged surface: 315.709  Negative charged surface: 276.777  Volume: 318.375
  Hydrophobic surface: 480.227  Hydrophilic surface: 112.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.