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PUBCHEM-ZINC02895046

 MMsINC code: MMs02955599
Type: Neutral
Formula: C34H30N4
SMILES:   [nH]1c2c(cccc2)c(\C=N\c2ccc(cc2C)-c2cc(C)c(\N=C\c3c4c([nH]c3
C)cccc4)cc2)c1C
InChI:   InChI=1/C34H30N4/c1-21-17-25(13-15-31(21)35-19-29-23(3)37-33-11-7-5-9-27(29)33)26-14-16-32(22(2)18-26)36-20-30-24(4)38-34-12-8-6-10-28(30)34/h5-20,37-38H,1-4H3/b35-19+,36-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.642 g/mol  logS: -9.18826  SlogP: 9.05108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482667  Sterimol/B1: 2.15376  Sterimol/B2: 3.2569  Sterimol/B3: 5.86014
  Sterimol/B4: 7.97729  Sterimol/L: 25.724 
 
 Surface and Volume Properties
  Accessible surface: 846.276  Positive charged surface: 479.035  Negative charged surface: 347.105  Volume: 510.625
  Hydrophobic surface: 768.207  Hydrophilic surface: 78.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.