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NCID-ZINC04367007

 MMsINC code: MMs02384406
Type: Ionized
Formula: C25H25Cl3N3O2+
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(Nc3cc(C[NH+](CCCl)CCCl)c(O)cc3)c2cc1
InChI:   InChI=1/C25H24Cl3N3O2/c1-33-19-4-6-22-21(14-19)25(20-5-2-17(28)13-23(20)30-22)29-18-3-7-24(32)16(12-18)15-31(10-8-26)11-9-27/h2-7,12-14,32H,8-11,15H2,1H3,(H,29,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.853 g/mol  logS: -7.24076  SlogP: 5.6281  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11732  Sterimol/B1: 2.0441  Sterimol/B2: 5.1516  Sterimol/B3: 5.39825
  Sterimol/B4: 11.8667  Sterimol/L: 18.4496 
 
 Surface and Volume Properties
  Accessible surface: 787.23  Positive charged surface: 424.201  Negative charged surface: 356.032  Volume: 458.75
  Hydrophobic surface: 551.383  Hydrophilic surface: 235.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02384405
NCID-ZINC04367007