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NCID-ZINC05188857

 MMsINC code: MMs02447138
Type: Neutral
Formula: C22H28Cl2N3+
SMILES:   Clc1cc2nc3c(ccc(Cl)c3)c(NC(CCC[NH+](CC)CC)C)c2cc1
InChI:   InChI=1/C22H27Cl2N3/c1-4-27(5-2)12-6-7-15(3)25-22-18-10-8-16(23)13-20(18)26-21-14-17(24)9-11-19(21)22/h8-11,13-15H,4-7,12H2,1-3H3,(H,25,26)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.393 g/mol  logS: -6.34381  SlogP: 5.2001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966313  Sterimol/B1: 3.61641  Sterimol/B2: 5.48715  Sterimol/B3: 6.51579
  Sterimol/B4: 6.69284  Sterimol/L: 18.1063 
 
 Surface and Volume Properties
  Accessible surface: 687.115  Positive charged surface: 390.913  Negative charged surface: 289.582  Volume: 401
  Hydrophobic surface: 570.899  Hydrophilic surface: 116.216
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02447139
NCID-ZINC05188857