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NCID-ZINC06004455

 MMsINC code: MMs02515380
Type: Neutral
Formula: C34H33Cl2N5O2
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCCNCCCNc3c4cc(OC)ccc4nc4c3ccc(Cl)c
4)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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=231.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 614.577 g/mol  logS: -9.3824  SlogP: 8.3072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230616  Sterimol/B1: 2.41483  Sterimol/B2: 3.28791  Sterimol/B3: 3.74516
  Sterimol/B4: 13.189  Sterimol/L: 21.8801 
 
 Surface and Volume Properties
  Accessible surface: 982.938  Positive charged surface: 595.265  Negative charged surface: 371.023  Volume: 572.5
  Hydrophobic surface: 855.197  Hydrophilic surface: 127.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02515381
NCID-ZINC06004455