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NCID-ZINC01620447

 MMsINC code: MMs02268631
Type: Neutral
Formula: C28H39NO
SMILES:   OC1CCC(C)C2(CCC(=C)C(Cc3c4c([nH]c3)cccc4)C12CCC=C(C)C)C
InChI:   InChI=1/C28H39NO/c1-19(2)9-8-15-28-24(17-22-18-29-25-11-7-6-10-23(22)25)20(3)14-16-27(28,5)21(4)12-13-26(28)30/h6-7,9-11,18,21,24,26,29-30H,3,8,12-17H2,1-2,4-5H3/t21-,24-,26+,27+,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.626 g/mol  logS: -7.24878  SlogP: 7.20647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.334065  Sterimol/B1: 2.04353  Sterimol/B2: 4.63935  Sterimol/B3: 5.3188
  Sterimol/B4: 10.6688  Sterimol/L: 15.3711 
 
 Surface and Volume Properties
  Accessible surface: 644.916  Positive charged surface: 417.984  Negative charged surface: 223.204  Volume: 432.25
  Hydrophobic surface: 510.911  Hydrophilic surface: 134.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.