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ANALYTICONDISCOVERY-ZINC03841120

 MMsINC code: MMs00027941
Type: Neutral
Formula: C16H25N3O3
SMILES:   O=C1N2C(CC(NC(=O)C3CCCCC3)CC2)C(=O)NC1C
InChI:   InChI=1/C16H25N3O3/c1-10-16(22)19-8-7-12(9-13(19)15(21)17-10)18-14(20)11-5-3-2-4-6-11/h10-13H,2-9H2,1H3,(H,17,21)(H,18,20)/t10-,12+,13+/m1/s1

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Potential Energy
Epot(MMFF94)=81.3574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.394 g/mol  logS: -2.88521  SlogP: 0.5608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732716  Sterimol/B1: 2.85036  Sterimol/B2: 3.48436  Sterimol/B3: 4.62554
  Sterimol/B4: 4.87363  Sterimol/L: 16.6752 
 
 Surface and Volume Properties
  Accessible surface: 542.512  Positive charged surface: 399.513  Negative charged surface: 142.999  Volume: 294.875
  Hydrophobic surface: 384.361  Hydrophilic surface: 158.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.