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PUBCHEM-ZINC03219018

 MMsINC code: MMs03008298
Type: Neutral
Formula: C34H42N2
SMILES:   n1(c(C)c(cc1C)C1(CCCCC1)c1cc(n(c1C)-c1ccc(cc1C)C)C)-c1ccc(cc
1C)C
InChI:   InChI=1/C34H42N2/c1-22-12-14-32(24(3)18-22)35-26(5)20-30(28(35)7)34(16-10-9-11-17-34)31-21-27(6)36(29(31)8)33-15-13-23(2)19-25(33)4/h12-15,18-21H,9-11,16-17H2,1-8H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.724 g/mol  logS: -8.50639  SlogP: 8.98556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190594  Sterimol/B1: 3.84646  Sterimol/B2: 4.07427  Sterimol/B3: 6.53656
  Sterimol/B4: 10.1637  Sterimol/L: 17.9985 
 
 Surface and Volume Properties
  Accessible surface: 766.395  Positive charged surface: 521.966  Negative charged surface: 244.428  Volume: 524.75
  Hydrophobic surface: 763.343  Hydrophilic surface: 3.052
 
 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.