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NCID-ZINC04683386

MMsINC code: MMs02392999

Type: Ionized
Formula: C21H25Cl3N3O+
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCC[NH+](CCCl)CCCl)c2cc1
InChI:   InChI=1/C21H24Cl3N3O/c1-28-16-4-6-19-18(14-16)21(17-5-3-15(24)13-20(17)26-19)25-9-2-10-27(11-7-22)12-8-23/h3-6,13-14H,2,7-12H2,1H3,(H,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=107.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.81 g/mol  logS: -6.00706  SlogP: 4.2145  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.049918  Sterimol/B1: 2.26609  Sterimol/B2: 3.54044  Sterimol/B3: 4.07857
  Sterimol/B4: 12.988  Sterimol/L: 16.4195 
 
 Surface and Volume Properties
  Accessible surface: 734.02  Positive charged surface: 405.291  Negative charged surface: 319.39  Volume: 409
  Hydrophobic surface: 525.434  Hydrophilic surface: 208.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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MMs02392998
NCID-ZINC04683386