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IBS-ZINC02370742

 MMsINC code: MMs01845787
Type: Neutral
Formula: C27H39NO2
SMILES:   O(C(C)C)c1ccc(cc1)C(C(C)C)CC(=O)NCCC(CC)(C)c1ccccc1
InChI:   InChI=1/C27H39NO2/c1-7-27(6,23-11-9-8-10-12-23)17-18-28-26(29)19-25(20(2)3)22-13-15-24(16-14-22)30-21(4)5/h8-16,20-21,25H,7,17-19H2,1-6H3,(H,28,29)/t25-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.614 g/mol  logS: -7.30166  SlogP: 6.4777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070097  Sterimol/B1: 2.56248  Sterimol/B2: 6.36566  Sterimol/B3: 6.46157
  Sterimol/B4: 7.0238  Sterimol/L: 19.4972 
 
 Surface and Volume Properties
  Accessible surface: 763.997  Positive charged surface: 517.691  Negative charged surface: 246.307  Volume: 448.625
  Hydrophobic surface: 606.427  Hydrophilic surface: 157.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.