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ANALYTICONDISCOVERY-ZINC03838846

 MMsINC code: MMs00026226
Type: Neutral
Formula: C16H28N4O5
SMILES:   OC1C(NC(=O)C(NC)C(C)C)C=C(CC1O)C(=O)NCCC(=O)N
InChI:   InChI=1/C16H28N4O5/c1-8(2)13(18-3)16(25)20-10-6-9(7-11(21)14(10)23)15(24)19-5-4-12(17)22/h6,8,10-11,13-14,18,21,23H,4-5,7H2,1-3H3,(H2,17,22)(H,19,24)(H,20,25)/t10-,11-,13+,14-/m1/s1

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Potential Energy
Epot(MMFF94)=53.9388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.423 g/mol  logS: -0.73494  SlogP: -2.2413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789425  Sterimol/B1: 2.71863  Sterimol/B2: 3.49919  Sterimol/B3: 5.01399
  Sterimol/B4: 7.47612  Sterimol/L: 18.6407 
 
 Surface and Volume Properties
  Accessible surface: 637.651  Positive charged surface: 472.221  Negative charged surface: 165.43  Volume: 339.875
  Hydrophobic surface: 323.223  Hydrophilic surface: 314.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.