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ENAMINE-ZINC03250150

 MMsINC code: MMs01330187
Type: Neutral
Formula: C16H17N3O4
SMILES:   O(C)c1ccc(cc1)CCNC(=O)COC(=O)c1nccnc1
InChI:   InChI=1/C16H17N3O4/c1-22-13-4-2-12(3-5-13)6-7-19-15(20)11-23-16(21)14-10-17-8-9-18-14/h2-5,8-10H,6-7,11H2,1H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.329 g/mol  logS: -1.45557  SlogP: 1.00087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290067  Sterimol/B1: 2.95893  Sterimol/B2: 3.1089  Sterimol/B3: 4.52027
  Sterimol/B4: 5.48358  Sterimol/L: 20.8128 
 
 Surface and Volume Properties
  Accessible surface: 605.514  Positive charged surface: 443.634  Negative charged surface: 161.88  Volume: 295.875
  Hydrophobic surface: 459.325  Hydrophilic surface: 146.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.