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PUBCHEM-ZINC03614172

 MMsINC code: MMs03022609
Type: Neutral
Formula: C14H19N3O5
SMILES:   O1C(C=CC1N1C=C(C)C(=O)NC1=O)COC(=O)CN(C)C
InChI:   InChI=1/C14H19N3O5/c1-9-6-17(14(20)15-13(9)19)11-5-4-10(22-11)8-21-12(18)7-16(2)3/h4-6,10-11H,7-8H2,1-3H3,(H,15,19,20)/t10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.322 g/mol  logS: -1.3081  SlogP: -0.1721  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0769703  Sterimol/B1: 2.32947  Sterimol/B2: 3.1149  Sterimol/B3: 4.3968
  Sterimol/B4: 7.73377  Sterimol/L: 17.1177 
 
 Surface and Volume Properties
  Accessible surface: 560.343  Positive charged surface: 403.986  Negative charged surface: 156.357  Volume: 284
  Hydrophobic surface: 375.97  Hydrophilic surface: 184.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.