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ANALYTICONDISCOVERY-ZINC03838790

 MMsINC code: MMs00026180
Type: Neutral
Formula: C14H24N4O5
SMILES:   OC1C(NC(=O)NCCC)C=C(CC1O)C(=O)NCCC(=O)N
InChI:   InChI=1/C14H24N4O5/c1-2-4-17-14(23)18-9-6-8(7-10(19)12(9)21)13(22)16-5-3-11(15)20/h6,9-10,12,19,21H,2-5,7H2,1H3,(H2,15,20)(H,16,22)(H2,17,18,23)/t9-,10-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=0.0189807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.369 g/mol  logS: -0.60745  SlogP: -1.8923  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0499998  Sterimol/B1: 2.38606  Sterimol/B2: 2.92947  Sterimol/B3: 4.00265
  Sterimol/B4: 8.40367  Sterimol/L: 19.0544 
 
 Surface and Volume Properties
  Accessible surface: 610.197  Positive charged surface: 446.826  Negative charged surface: 163.372  Volume: 303.875
  Hydrophobic surface: 283.117  Hydrophilic surface: 327.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.