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PUBCHEM-ZINC00657987

 MMsINC code: MMs02722007
Type: Neutral
Formula: C23H29NO2
SMILES:   Oc1c(C)c(ccc1C(CC(=O)NC1CCCCC1)c1ccccc1)C
InChI:   InChI=1/C23H29NO2/c1-16-13-14-20(23(26)17(16)2)21(18-9-5-3-6-10-18)15-22(25)24-19-11-7-4-8-12-19/h3,5-6,9-10,13-14,19,21,26H,4,7-8,11-12,15H2,1-2H3,(H,24,25)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.49 g/mol  logS: -4.86044  SlogP: 4.97994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115256  Sterimol/B1: 2.9654  Sterimol/B2: 3.05118  Sterimol/B3: 5.3252
  Sterimol/B4: 8.31034  Sterimol/L: 17.6173 
 
 Surface and Volume Properties
  Accessible surface: 644.936  Positive charged surface: 446.811  Negative charged surface: 198.126  Volume: 369.375
  Hydrophobic surface: 587.394  Hydrophilic surface: 57.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.