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ANALYTICONDISCOVERY-ZINC03838836

 MMsINC code: MMs00026215
Type: Neutral
Formula: C15H26N4O5
SMILES:   OC1C(NC(=O)C(NC)C(C)C)C=C(CC1O)C(=O)NCC(=O)N
InChI:   InChI=1/C15H26N4O5/c1-7(2)12(17-3)15(24)19-9-4-8(5-10(20)13(9)22)14(23)18-6-11(16)21/h4,7,9-10,12-13,17,20,22H,5-6H2,1-3H3,(H2,16,21)(H,18,23)(H,19,24)/t9-,10-,12+,13-/m1/s1

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Potential Energy
Epot(MMFF94)=67.3393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.396 g/mol  logS: -0.85302  SlogP: -2.6314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971676  Sterimol/B1: 2.70282  Sterimol/B2: 3.37104  Sterimol/B3: 5.03788
  Sterimol/B4: 7.42968  Sterimol/L: 17.3839 
 
 Surface and Volume Properties
  Accessible surface: 606.014  Positive charged surface: 443.477  Negative charged surface: 162.537  Volume: 320
  Hydrophobic surface: 286.614  Hydrophilic surface: 319.4
 
 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.