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ANALYTICONDISCOVERY-ZINC04260111

 MMsINC code: MMs00034247
Type: Neutral
Formula: C16H25N3O3
SMILES:   O=C1N2C(CN(CC2)C(=O)C)C(=O)NC1CC1CCCCC1
InChI:   InChI=1/C16H25N3O3/c1-11(20)18-7-8-19-14(10-18)15(21)17-13(16(19)22)9-12-5-3-2-4-6-12/h12-14H,2-10H2,1H3,(H,17,21)/t13-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=114.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.394 g/mol  logS: -3.20435  SlogP: 0.5145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103197  Sterimol/B1: 2.87926  Sterimol/B2: 3.83401  Sterimol/B3: 3.86927
  Sterimol/B4: 5.85481  Sterimol/L: 16.0322 
 
 Surface and Volume Properties
  Accessible surface: 533.563  Positive charged surface: 392.698  Negative charged surface: 140.866  Volume: 296.875
  Hydrophobic surface: 395.26  Hydrophilic surface: 138.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.