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PUBCHEM-ZINC06861348

 MMsINC code: MMs03880214
Type: Neutral
Formula: C16H24N4O5
SMILES:   O=C1NC(=O)N(C=C1C)CC(=O)NC(C(=O)NC1CCCCC1)CO
InChI:   InChI=1/C16H24N4O5/c1-10-7-20(16(25)19-14(10)23)8-13(22)18-12(9-21)15(24)17-11-5-3-2-4-6-11/h7,11-12,21H,2-6,8-9H2,1H3,(H,17,24)(H,18,22)(H,19,23,25)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.391 g/mol  logS: -1.93775  SlogP: -0.632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384261  Sterimol/B1: 2.1417  Sterimol/B2: 2.536  Sterimol/B3: 4.12699
  Sterimol/B4: 7.88909  Sterimol/L: 18.718 
 
 Surface and Volume Properties
  Accessible surface: 624.639  Positive charged surface: 442.847  Negative charged surface: 181.792  Volume: 325
  Hydrophobic surface: 394.621  Hydrophilic surface: 230.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.