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PUBCHEM-ZINC01617698

 MMsINC code: MMs02816392
Type: Neutral
Formula: C33H30N2
SMILES:   n1(cc(c2c1cccc2)C(C)(C)c1c2c(n(c1)Cc1ccccc1)cccc2)Cc1ccccc1
InChI:   InChI=1/C33H30N2/c1-33(2,29-23-34(21-25-13-5-3-6-14-25)31-19-11-9-17-27(29)31)30-24-35(22-26-15-7-4-8-16-26)32-20-12-10-18-28(30)32/h3-20,23-24H,21-22H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.617 g/mol  logS: -8.12187  SlogP: 8.5513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129646  Sterimol/B1: 2.37503  Sterimol/B2: 3.92397  Sterimol/B3: 6.43598
  Sterimol/B4: 7.10756  Sterimol/L: 19.85 
 
 Surface and Volume Properties
  Accessible surface: 763.798  Positive charged surface: 443.104  Negative charged surface: 316.057  Volume: 479.125
  Hydrophobic surface: 711.622  Hydrophilic surface: 52.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.