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ENAMINE-ZINC03482435

 MMsINC code: MMs01466805
Type: Neutral
Formula: C26H34N2O3
SMILES:   O(C(=O)c1c2CC(CCc2nc2c1cccc2)C(C)(C)C)CC(=O)N1CCCCC1C
InChI:   InChI=1/C26H34N2O3/c1-17-9-7-8-14-28(17)23(29)16-31-25(30)24-19-10-5-6-11-21(19)27-22-13-12-18(15-20(22)24)26(2,3)4/h5-6,10-11,17-18H,7-9,12-16H2,1-4H3/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.569 g/mol  logS: -6.65278  SlogP: 4.94354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099728  Sterimol/B1: 2.2551  Sterimol/B2: 6.36786  Sterimol/B3: 7.23605
  Sterimol/B4: 7.52604  Sterimol/L: 16.0524 
 
 Surface and Volume Properties
  Accessible surface: 715.834  Positive charged surface: 488.655  Negative charged surface: 221.43  Volume: 427.25
  Hydrophobic surface: 584.981  Hydrophilic surface: 130.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.