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PUBCHEM-ZINC06521322

 MMsINC code: MMs03779719
Type: Neutral
Formula: C14H21N3O5
SMILES:   O1C(CO)C(NC(=O)C(C)C)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C14H21N3O5/c1-7(2)12(19)15-9-4-11(22-10(9)6-18)17-5-8(3)13(20)16-14(17)21/h5,7,9-11,18H,4,6H2,1-3H3,(H,15,19)(H,16,20,21)/t9-,10+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.338 g/mol  logS: -1.07892  SlogP: -0.3099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923598  Sterimol/B1: 2.53557  Sterimol/B2: 3.56288  Sterimol/B3: 5.0737
  Sterimol/B4: 7.46653  Sterimol/L: 15.8105 
 
 Surface and Volume Properties
  Accessible surface: 551.585  Positive charged surface: 372.431  Negative charged surface: 179.155  Volume: 286.375
  Hydrophobic surface: 320.927  Hydrophilic surface: 230.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.