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PUBCHEM-ZINC06201725

 MMsINC code: MMs03609269
Type: Neutral
Formula: C14H24N4O5
SMILES:   OC1C(NC(=O)C(NC)C)C=C(CC1O)C(=O)NC(C(=O)N)C
InChI:   InChI=1/C14H24N4O5/c1-6(12(15)21)17-14(23)8-4-9(11(20)10(19)5-8)18-13(22)7(2)16-3/h4,6-7,9-11,16,19-20H,5H2,1-3H3,(H2,15,21)(H,17,23)(H,18,22)/t6-,7-,9+,10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=66.5773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.369 g/mol  logS: -0.77669  SlogP: -2.879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652169  Sterimol/B1: 2.11136  Sterimol/B2: 2.33965  Sterimol/B3: 4.88105
  Sterimol/B4: 7.71821  Sterimol/L: 17.3624 
 
 Surface and Volume Properties
  Accessible surface: 590  Positive charged surface: 424.41  Negative charged surface: 165.59  Volume: 307.375
  Hydrophobic surface: 270.918  Hydrophilic surface: 319.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.