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NCID-ZINC05373012

 MMsINC code: MMs02456592
Type: Neutral
Formula: C36H36Cl2N4O2
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCCCCCCCNc3c4cc(OC)ccc4nc4c3ccc(Cl)
c4)c2cc1
InChI:   InChI=1/C36H36Cl2N4O2/c1-43-25-11-15-31-29(21-25)35(27-13-9-23(37)19-33(27)41-31)39-17-7-5-3-4-6-8-18-40-36-28-14-10-24(38)20-34(28)42-32-16-12-26(44-2)22-30(32)36/h9-16,19-22H,3-8,17-18H2,1-2H3,(H,39,41)(H,40,42)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=236.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 627.616 g/mol  logS: -11.0494  SlogP: 10.278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137361  Sterimol/B1: 3.00605  Sterimol/B2: 3.22521  Sterimol/B3: 3.41619
  Sterimol/B4: 13.2593  Sterimol/L: 24.0376 
 
 Surface and Volume Properties
  Accessible surface: 1024.05  Positive charged surface: 631.176  Negative charged surface: 375.081  Volume: 599.75
  Hydrophobic surface: 915.276  Hydrophilic surface: 108.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.