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ENAMINE-ZINC03514681

 MMsINC code: MMs01485337
Type: Neutral
Formula: C23H34N2O4
SMILES:   O(C(=O)C1CCC(CC1)C(C)(C)C)CC(=O)N(CC(=O)Nc1ccc(cc1)C)C
InChI:   InChI=1/C23H34N2O4/c1-16-6-12-19(13-7-16)24-20(26)14-25(5)21(27)15-29-22(28)17-8-10-18(11-9-17)23(2,3)4/h6-7,12-13,17-18H,8-11,14-15H2,1-5H3,(H,24,26)/t17-,18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.535 g/mol  logS: -6.45104  SlogP: 3.78762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325613  Sterimol/B1: 2.19189  Sterimol/B2: 2.53596  Sterimol/B3: 4.48899
  Sterimol/B4: 10.0957  Sterimol/L: 21.1037 
 
 Surface and Volume Properties
  Accessible surface: 741.324  Positive charged surface: 520.26  Negative charged surface: 221.064  Volume: 411.375
  Hydrophobic surface: 584.851  Hydrophilic surface: 156.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.