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IBS-ZINC05069655

 MMsINC code: MMs01921032
Type: Neutral
Formula: C29H34N2O
SMILES:   Oc1c(cc(cc1C(C)(C)C)C1N(N=C(C1)c1ccccc1)c1ccccc1)C(C)(C)C
InChI:   InChI=1/C29H34N2O/c1-28(2,3)23-17-21(18-24(27(23)32)29(4,5)6)26-19-25(20-13-9-7-10-14-20)30-31(26)22-15-11-8-12-16-22/h7-18,26,32H,19H2,1-6H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.604 g/mol  logS: -8.23026  SlogP: 7.4384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.324216  Sterimol/B1: 1.98059  Sterimol/B2: 3.84753  Sterimol/B3: 8.89102
  Sterimol/B4: 9.31222  Sterimol/L: 16.5588 
 
 Surface and Volume Properties
  Accessible surface: 723.242  Positive charged surface: 451.091  Negative charged surface: 272.151  Volume: 452.25
  Hydrophobic surface: 600.5  Hydrophilic surface: 122.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.