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CHEMBRIDGE-ZINC02911377

 MMsINC code: MMs00740703
Type: Neutral
Formula: C29H34N2O2
SMILES:   Oc1c(cc(cc1C(C)(C)C)C(O)c1nc2c(n1Cc1ccccc1)cccc2)C(C)(C)C
InChI:   InChI=1/C29H34N2O2/c1-28(2,3)21-16-20(17-22(26(21)33)29(4,5)6)25(32)27-30-23-14-10-11-15-24(23)31(27)18-19-12-8-7-9-13-19/h7-17,25,32-33H,18H2,1-6H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.603 g/mol  logS: -7.88754  SlogP: 6.8288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203377  Sterimol/B1: 2.38112  Sterimol/B2: 3.73876  Sterimol/B3: 6.28398
  Sterimol/B4: 9.90356  Sterimol/L: 16.2071 
 
 Surface and Volume Properties
  Accessible surface: 733.824  Positive charged surface: 438.169  Negative charged surface: 295.655  Volume: 458.125
  Hydrophobic surface: 566.669  Hydrophilic surface: 167.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.