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PUBCHEM-ZINC05767169

 MMsINC code: MMs03380037
Type: Neutral
Formula: C23H31NO2
SMILES:   O(C(=O)NC1CC(CC=C1C)C(C)=C)C1CCCCC1c1ccccc1
InChI:   InChI=1/C23H31NO2/c1-16(2)19-14-13-17(3)21(15-19)24-23(25)26-22-12-8-7-11-20(22)18-9-5-4-6-10-18/h4-6,9-10,13,19-22H,1,7-8,11-12,14-15H2,2-3H3,(H,24,25)/t19-,20-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.506 g/mol  logS: -5.09199  SlogP: 5.74  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966251  Sterimol/B1: 2.41303  Sterimol/B2: 3.30493  Sterimol/B3: 5.08513
  Sterimol/B4: 9.75555  Sterimol/L: 16.1864 
 
 Surface and Volume Properties
  Accessible surface: 659.123  Positive charged surface: 438.412  Negative charged surface: 220.711  Volume: 378.125
  Hydrophobic surface: 576.32  Hydrophilic surface: 82.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.