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PUBCHEM-ZINC06257744

 MMsINC code: MMs03643395
Type: Neutral
Formula: C24H34N2O4
SMILES:   OC1C2(CCC(C2(C)C)C1CC(=O)NC(C(=O)N1CCc2c(C1)cccc2)CO)C
InChI:   InChI=1/C24H34N2O4/c1-23(2)18-8-10-24(23,3)21(29)17(18)12-20(28)25-19(14-27)22(30)26-11-9-15-6-4-5-7-16(15)13-26/h4-7,17-19,21,27,29H,8-14H2,1-3H3,(H,25,28)/t17-,18-,19+,21-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.546 g/mol  logS: -3.93594  SlogP: 2.13807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774257  Sterimol/B1: 3.37886  Sterimol/B2: 3.74458  Sterimol/B3: 5.2899
  Sterimol/B4: 6.27432  Sterimol/L: 18.9694 
 
 Surface and Volume Properties
  Accessible surface: 680.663  Positive charged surface: 474.732  Negative charged surface: 205.931  Volume: 410.25
  Hydrophobic surface: 502.739  Hydrophilic surface: 177.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.