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PUBCHEM-ZINC04031228

 MMsINC code: MMs03087849
Type: Neutral
Formula: C23H41NO2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)CC3)C)CNC(C)C
InChI:   InChI=1/C23H41NO2/c1-15(2)24-14-23(26)12-9-20-18-6-5-16-13-17(25)7-10-21(16,3)19(18)8-11-22(20,23)4/h15-20,24-26H,5-14H2,1-4H3/t16-,17-,18-,19+,20-,21-,22-,23-/m0/s1

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Potential Energy
Epot(MMFF94)=160.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.586 g/mol  logS: -5.07378  SlogP: 4.1191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761737  Sterimol/B1: 2.19851  Sterimol/B2: 3.79676  Sterimol/B3: 3.98997
  Sterimol/B4: 6.38862  Sterimol/L: 18.4536 
 
 Surface and Volume Properties
  Accessible surface: 609.788  Positive charged surface: 467.749  Negative charged surface: 142.039  Volume: 386.125
  Hydrophobic surface: 460.32  Hydrophilic surface: 149.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs03087850
PUBCHEM-ZINC04031228