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PUBCHEM-ZINC06524733

 MMsINC code: MMs03782786
Type: Neutral
Formula: C14H21N3O4
SMILES:   O1C(N2C=CC(=O)NC2=O)C(N2CCCCC2)CC1CO
InChI:   InChI=1/C14H21N3O4/c18-9-10-8-11(16-5-2-1-3-6-16)13(21-10)17-7-4-12(19)15-14(17)20/h4,7,10-11,13,18H,1-3,5-6,8-9H2,(H,15,19,20)/t10-,11+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.339 g/mol  logS: -1.13054  SlogP: 0.0137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169744  Sterimol/B1: 2.76976  Sterimol/B2: 3.22289  Sterimol/B3: 4.03885
  Sterimol/B4: 8.95877  Sterimol/L: 12.984 
 
 Surface and Volume Properties
  Accessible surface: 502.403  Positive charged surface: 366.134  Negative charged surface: 136.269  Volume: 271.375
  Hydrophobic surface: 333.099  Hydrophilic surface: 169.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03782787
PUBCHEM-ZINC06524733