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NCID-ZINC04366995

 MMsINC code: MMs02384400
Type: Neutral
Formula: C24H33NO2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)c1ncccc1
InChI:   InChI=1/C24H33NO2/c1-22-11-8-17(26)15-16(22)6-7-18-19(22)9-12-23(2)20(18)10-13-24(23,27)21-5-3-4-14-25-21/h3-6,14,17-20,26-27H,7-13,15H2,1-2H3/t17-,18+,19-,20-,22-,23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.533 g/mol  logS: -4.27941  SlogP: 4.9044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154679  Sterimol/B1: 2.54144  Sterimol/B2: 4.58693  Sterimol/B3: 4.85225
  Sterimol/B4: 6.24404  Sterimol/L: 16.1351 
 
 Surface and Volume Properties
  Accessible surface: 585.021  Positive charged surface: 424.987  Negative charged surface: 160.034  Volume: 373.25
  Hydrophobic surface: 468.48  Hydrophilic surface: 116.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.