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ANALYTICONDISCOVERY-ZINC04270800

 MMsINC code: MMs00035143
Type: Neutral
Formula: C16H28N4O4
SMILES:   O(C(=O)C1N(CCN(C1)C(=O)NC(C)C)C(=O)C1CCNCC1)C
InChI:   InChI=1/C16H28N4O4/c1-11(2)18-16(23)19-8-9-20(13(10-19)15(22)24-3)14(21)12-4-6-17-7-5-12/h11-13,17H,4-10H2,1-3H3,(H,18,23)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=71.3854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.424 g/mol  logS: -0.85215  SlogP: -0.2102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577713  Sterimol/B1: 3.15666  Sterimol/B2: 3.8256  Sterimol/B3: 4.9391
  Sterimol/B4: 6.77427  Sterimol/L: 16.8242 
 
 Surface and Volume Properties
  Accessible surface: 599.519  Positive charged surface: 490.445  Negative charged surface: 109.074  Volume: 327.625
  Hydrophobic surface: 458.948  Hydrophilic surface: 140.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00035144
ANALYTICONDISCOVERY-ZINC04270800