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ANALYTICONDISCOVERY-ZINC04260952

 MMsINC code: MMs00034908
Type: Neutral
Formula: C16H18N4O3
SMILES:   O1C2C(OCC2n2nnc(c2)-c2ccccc2)C(NC(=O)C)C1
InChI:   InChI=1/C16H18N4O3/c1-10(21)17-13-8-22-16-14(9-23-15(13)16)20-7-12(18-19-20)11-5-3-2-4-6-11/h2-7,13-16H,8-9H2,1H3,(H,17,21)/t13-,14-,15+,16+/m0/s1

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Potential Energy
Epot(MMFF94)=80.1293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.345 g/mol  logS: -2.39326  SlogP: 0.884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064163  Sterimol/B1: 2.23474  Sterimol/B2: 2.99604  Sterimol/B3: 4.50838
  Sterimol/B4: 7.0869  Sterimol/L: 17.2832 
 
 Surface and Volume Properties
  Accessible surface: 558.04  Positive charged surface: 346.36  Negative charged surface: 211.681  Volume: 291.75
  Hydrophobic surface: 428.411  Hydrophilic surface: 129.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.