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CHEMDIV-ZINC03895993

 MMsINC code: MMs00917717
Type: Neutral
Formula: C20H36N2O4
SMILES:   O(C(=O)C(NC(=O)C(NC(=O)C1CCC(CC1)C)C(CC)C)C(C)C)C
InChI:   InChI=1/C20H36N2O4/c1-7-14(5)17(19(24)21-16(12(2)3)20(25)26-6)22-18(23)15-10-8-13(4)9-11-15/h12-17H,7-11H2,1-6H3,(H,21,24)(H,22,23)/t13-,14-,15-,16+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.518 g/mol  logS: -4.69031  SlogP: 2.6574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853631  Sterimol/B1: 2.03202  Sterimol/B2: 4.04861  Sterimol/B3: 4.42547
  Sterimol/B4: 9.63163  Sterimol/L: 18.3778 
 
 Surface and Volume Properties
  Accessible surface: 660.165  Positive charged surface: 495.317  Negative charged surface: 164.848  Volume: 384.5
  Hydrophobic surface: 485.822  Hydrophilic surface: 174.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.