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NCID-ZINC04683570

 MMsINC code: MMs02393117
Type: Ionized
Formula: C24H33Cl3N4O+2
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCC[NH2+]CCC[NH+](CCCl)CCCl)c2cc1
InChI:   InChI=1/C24H31Cl3N4O/c1-32-19-5-7-22-21(17-19)24(20-6-4-18(27)16-23(20)30-22)29-12-2-10-28-11-3-13-31(14-8-25)15-9-26/h4-7,16-17,28H,2-3,8-15H2,1H3,(H,29,30)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.914 g/mol  logS: -5.95138  SlogP: 3.168  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0275325  Sterimol/B1: 2.22075  Sterimol/B2: 3.8142  Sterimol/B3: 4.24412
  Sterimol/B4: 12.8449  Sterimol/L: 20.8268 
 
 Surface and Volume Properties
  Accessible surface: 857.012  Positive charged surface: 524.329  Negative charged surface: 323.927  Volume: 476.25
  Hydrophobic surface: 615.966  Hydrophilic surface: 241.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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: 0
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Parent related molecule:


MMs02393116
NCID-ZINC04683570