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ANALYTICONDISCOVERY-ZINC03838948

 MMsINC code: MMs00026302
Type: Neutral
Formula: C17H21N3O4
SMILES:   O=C1N2C(C(NC(=O)COC)CC2)C(=O)NC1Cc1ccccc1
InChI:   InChI=1/C17H21N3O4/c1-24-10-14(21)18-12-7-8-20-15(12)16(22)19-13(17(20)23)9-11-5-3-2-4-6-11/h2-6,12-13,15H,7-10H2,1H3,(H,18,21)(H,19,22)/t12-,13+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.372 g/mol  logS: -2.47372  SlogP: -0.54043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399048  Sterimol/B1: 2.88023  Sterimol/B2: 3.08962  Sterimol/B3: 3.24073
  Sterimol/B4: 7.66078  Sterimol/L: 17.9549 
 
 Surface and Volume Properties
  Accessible surface: 583.942  Positive charged surface: 399.553  Negative charged surface: 184.389  Volume: 310.25
  Hydrophobic surface: 445.424  Hydrophilic surface: 138.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.