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AURORAFEINCHEMIE-ZINC05323224

 MMsINC code: MMs00473778
Type: Neutral
Formula: C15H21N3O4
SMILES:   OC(=O)C(NC(=O)Nc1cc(NC(=O)C)ccc1)C(CC)C
InChI:   InChI=1/C15H21N3O4/c1-4-9(2)13(14(20)21)18-15(22)17-12-7-5-6-11(8-12)16-10(3)19/h5-9,13H,4H2,1-3H3,(H,16,19)(H,20,21)(H2,17,18,22)/t9-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.35 g/mol  logS: -2.87945  SlogP: 2.2658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101441  Sterimol/B1: 2.37771  Sterimol/B2: 2.80002  Sterimol/B3: 6.82713
  Sterimol/B4: 7.04755  Sterimol/L: 15.5459 
 
 Surface and Volume Properties
  Accessible surface: 570.604  Positive charged surface: 356.278  Negative charged surface: 214.327  Volume: 292.375
  Hydrophobic surface: 354.798  Hydrophilic surface: 215.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs00473779
AURORAFEINCHEMIE-ZINC05323224