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ANALYTICONDISCOVERY-ZINC03840202

 MMsINC code: MMs00027077
Type: Neutral
Formula: C17H30N4O6
SMILES:   OC1C(NC(=O)NC2CCCCC2)CC(O)(CC1O)C(=O)NCCC(=O)N
InChI:   InChI=1/C17H30N4O6/c18-13(23)6-7-19-15(25)17(27)8-11(14(24)12(22)9-17)21-16(26)20-10-4-2-1-3-5-10/h10-12,14,22,24,27H,1-9H2,(H2,18,23)(H,19,25)(H2,20,21,26)/t11-,12+,14+,17-/m0/s1

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Potential Energy
Epot(MMFF94)=33.6352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.449 g/mol  logS: -1.35328  SlogP: -1.7748  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0410065  Sterimol/B1: 2.53278  Sterimol/B2: 3.19323  Sterimol/B3: 3.97701
  Sterimol/B4: 7.24502  Sterimol/L: 21.4351 
 
 Surface and Volume Properties
  Accessible surface: 673.462  Positive charged surface: 514.49  Negative charged surface: 158.971  Volume: 354.125
  Hydrophobic surface: 371.906  Hydrophilic surface: 301.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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.