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NCID-ZINC05492941

 MMsINC code: MMs02466381
Type: Neutral
Formula: C32H28Cl2N4O2
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCCCNc3c4cc(OC)ccc4nc4c3ccc(Cl)c4)c
2cc1
InChI:   InChI=1/C32H28Cl2N4O2/c1-39-21-7-11-27-25(17-21)31(23-9-5-19(33)15-29(23)37-27)35-13-3-4-14-36-32-24-10-6-20(34)16-30(24)38-28-12-8-22(40-2)18-26(28)32/h5-12,15-18H,3-4,13-14H2,1-2H3,(H,35,37)(H,36,38)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=234.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 571.508 g/mol  logS: -9.61546  SlogP: 8.7176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018225  Sterimol/B1: 2.94509  Sterimol/B2: 3.2239  Sterimol/B3: 3.98304
  Sterimol/B4: 13.1758  Sterimol/L: 19.4787 
 
 Surface and Volume Properties
  Accessible surface: 886.41  Positive charged surface: 515.278  Negative charged surface: 354.169  Volume: 528.625
  Hydrophobic surface: 781.651  Hydrophilic surface: 104.759
 
 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.