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PUBCHEM-ZINC06078481

 MMsINC code: MMs03531517
Type: Neutral
Formula: C35H38N6
SMILES:   [nH]1c2cc(\N=C\c3ccc(N(CC)CC)cc3)ccc2nc1-c1ccc(\N=C\c2ccc(N(
CC)CC)cc2)cc1
InChI:   InChI=1/C35H38N6/c1-5-40(6-2)31-18-9-26(10-19-31)24-36-29-15-13-28(14-16-29)35-38-33-22-17-30(23-34(33)39-35)37-25-27-11-20-32(21-12-27)41(7-3)8-4/h9-25H,5-8H2,1-4H3,(H,38,39)/b36-24+,37-25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.731 g/mol  logS: -9.50338  SlogP: 8.4235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140804  Sterimol/B1: 2.00992  Sterimol/B2: 5.35753  Sterimol/B3: 5.79995
  Sterimol/B4: 6.28804  Sterimol/L: 30.9536 
 
 Surface and Volume Properties
  Accessible surface: 975.902  Positive charged surface: 643.608  Negative charged surface: 332.295  Volume: 567.875
  Hydrophobic surface: 791.374  Hydrophilic surface: 184.528
 
 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.