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NCID-ZINC05121126

 MMsINC code: MMs02443329
Type: Neutral
Formula: C22H32ClN3+2
SMILES:   Clc1ccc(cc1)\C=C/c1[nH+]ccc(NC(CCC[NH+](CC)CC)C)c1
InChI:   InChI=1/C22H30ClN3/c1-4-26(5-2)16-6-7-18(3)25-22-14-15-24-21(17-22)13-10-19-8-11-20(23)12-9-19/h8-15,17-18H,4-7,16H2,1-3H3,(H,24,25)/p+2/b13-10-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.972 g/mol  logS: -4.29197  SlogP: 3.8298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845928  Sterimol/B1: 2.60925  Sterimol/B2: 2.89174  Sterimol/B3: 6.90425
  Sterimol/B4: 8.29616  Sterimol/L: 19.3501 
 
 Surface and Volume Properties
  Accessible surface: 724.237  Positive charged surface: 492.085  Negative charged surface: 232.152  Volume: 404.25
  Hydrophobic surface: 603.892  Hydrophilic surface: 120.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs02443331
NCID-ZINC05121126


MMs02443330
NCID-ZINC05121126