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NCID-ZINC01604418

 MMsINC code: MMs02256909
Type: Neutral
Formula: C34H32N8
SMILES:   n1c(NCc2ccccc2)c2nc(nc(NCc3ccccc3)c2nc1NCc1ccccc1)NCc1ccccc1
InChI:   InChI=1/C34H32N8/c1-5-13-25(14-6-1)21-35-31-29-30(40-33(41-31)37-23-27-17-9-3-10-18-27)32(36-22-26-15-7-2-8-16-26)42-34(39-29)38-24-28-19-11-4-12-20-28/h1-20H,21-24H2,(H2,35,37,40,41)(H2,36,38,39,42)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 552.686 g/mol  logS: -9.08952  SlogP: 7.9338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658753  Sterimol/B1: 2.43704  Sterimol/B2: 3.61874  Sterimol/B3: 3.61981
  Sterimol/B4: 18.2227  Sterimol/L: 22.3766 
 
 Surface and Volume Properties
  Accessible surface: 972.53  Positive charged surface: 608.071  Negative charged surface: 364.46  Volume: 555.75
  Hydrophobic surface: 825.565  Hydrophilic surface: 146.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.