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NCID-ZINC06004455

 MMsINC code: MMs02515381
Type: Ionized
Formula: C34H34Cl2N5O2+
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCC[NH2+]CCCNc3c4cc(OC)ccc4nc4c3ccc
(Cl)c4)c2cc1
InChI:   InChI=1/C34H33Cl2N5O2/c1-42-23-7-11-29-27(19-23)33(25-9-5-21(35)17-31(25)40-29)38-15-3-13-37-14-4-16-39-34-26-10-6-22(36)18-32(26)41-30-12-8-24(43-2)20-28(30)34/h5-12,17-20,37H,3-4,13-16H2,1-2H3,(H,38,40)(H,39,41)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 615.585 g/mol  logS: -9.35801  SlogP: 7.281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124378  Sterimol/B1: 2.16357  Sterimol/B2: 2.85228  Sterimol/B3: 3.13114
  Sterimol/B4: 12.5659  Sterimol/L: 24.1307 
 
 Surface and Volume Properties
  Accessible surface: 1000.09  Positive charged surface: 628.325  Negative charged surface: 353.407  Volume: 580.875
  Hydrophobic surface: 857.101  Hydrophilic surface: 142.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs02515380
NCID-ZINC06004455