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CHEMDIV-ZINC03895881

 MMsINC code: MMs00917644
Type: Neutral
Formula: C20H36N2O4
SMILES:   O(C(=O)C(NC(=O)C(NC(=O)C1CCC(CC1)C)CC(C)C)C(C)C)C
InChI:   InChI=1/C20H36N2O4/c1-12(2)11-16(19(24)22-17(13(3)4)20(25)26-6)21-18(23)15-9-7-14(5)8-10-15/h12-17H,7-11H2,1-6H3,(H,21,23)(H,22,24)/t14-,15+,16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.518 g/mol  logS: -5.00376  SlogP: 2.6574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716966  Sterimol/B1: 3.48174  Sterimol/B2: 4.20223  Sterimol/B3: 4.33122
  Sterimol/B4: 5.93082  Sterimol/L: 17.6661 
 
 Surface and Volume Properties
  Accessible surface: 640.86  Positive charged surface: 484.982  Negative charged surface: 155.878  Volume: 381
  Hydrophobic surface: 481.828  Hydrophilic surface: 159.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.