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ENAMINE-ZINC06396980

 MMsINC code: MMs01662836
Type: Neutral
Formula: C29H33NO2
SMILES:   OC(=O)c1c2CC(C\C(\c2nc2c1cccc2)=C\c1ccc(cc1)C(C)C)C(CC)(C)C
InChI:   InChI=1/C29H33NO2/c1-6-29(4,5)22-16-21(15-19-11-13-20(14-12-19)18(2)3)27-24(17-22)26(28(31)32)23-9-7-8-10-25(23)30-27/h7-15,18,22H,6,16-17H2,1-5H3,(H,31,32)/b21-15+/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.588 g/mol  logS: -9.01408  SlogP: 7.59557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572561  Sterimol/B1: 2.26583  Sterimol/B2: 3.06939  Sterimol/B3: 4.02393
  Sterimol/B4: 10.6053  Sterimol/L: 18.1694 
 
 Surface and Volume Properties
  Accessible surface: 716.553  Positive charged surface: 440.847  Negative charged surface: 270.847  Volume: 444
  Hydrophobic surface: 530.257  Hydrophilic surface: 186.296
 
 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


MMs01662837
ENAMINE-ZINC06396980