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IBS-ZINC02234132

 MMsINC code: MMs01811188
Type: Neutral
Formula: C28H29NO
SMILES:   OC1(CC(NC(C1C)c1ccc(cc1)C)c1ccc(cc1)C)C#Cc1ccccc1
InChI:   InChI=1/C28H29NO/c1-20-9-13-24(14-10-20)26-19-28(30,18-17-23-7-5-4-6-8-23)22(3)27(29-26)25-15-11-21(2)12-16-25/h4-16,22,26-27,29-30H,19H2,1-3H3/t22-,26-,27+,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.546 g/mol  logS: -7.08887  SlogP: 5.68905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133421  Sterimol/B1: 2.38261  Sterimol/B2: 3.12866  Sterimol/B3: 5.13776
  Sterimol/B4: 13.7956  Sterimol/L: 16.9446 
 
 Surface and Volume Properties
  Accessible surface: 722.91  Positive charged surface: 422.485  Negative charged surface: 300.425  Volume: 425.625
  Hydrophobic surface: 667.537  Hydrophilic surface: 55.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs01811189
IBS-ZINC02234132