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PUBCHEM-ZINC01463021

 MMsINC code: MMs02809431
Type: Neutral
Formula: C34H34N6
SMILES:   [nH]1c2c(cccc2)c(C(N2CCN(CC2)C(c2c3c([nH]c2C)cccc3)c2cccnc2)
c2cccnc2)c1C
InChI:   InChI=1/C34H34N6/c1-23-31(27-11-3-5-13-29(27)37-23)33(25-9-7-15-35-21-25)39-17-19-40(20-18-39)34(26-10-8-16-36-22-26)32-24(2)38-30-14-6-4-12-28(30)32/h3-16,21-22,33-34,37-38H,17-20H2,1-2H3/t33-,34+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.688 g/mol  logS: -5.29706  SlogP: 6.74364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206555  Sterimol/B1: 2.17386  Sterimol/B2: 6.37971  Sterimol/B3: 7.42045
  Sterimol/B4: 8.28381  Sterimol/L: 16.6595 
 
 Surface and Volume Properties
  Accessible surface: 812.638  Positive charged surface: 534.026  Negative charged surface: 274.495  Volume: 527.875
  Hydrophobic surface: 728.083  Hydrophilic surface: 84.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02809432
PUBCHEM-ZINC01463021