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CHEMBLOCK-ZINC00097895

 MMsINC code: MMs00497258
Type: Neutral
Formula: C17H19N3O3
SMILES:   O1C(CN(CC1C)C(=O)c1ccccc1C(=O)c1[nH]ccn1)C
InChI:   InChI=1/C17H19N3O3/c1-11-9-20(10-12(2)23-11)17(22)14-6-4-3-5-13(14)15(21)16-18-7-8-19-16/h3-8,11-12H,9-10H2,1-2H3,(H,18,19)/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=104.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.357 g/mol  logS: -2.87977  SlogP: 1.8901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127247  Sterimol/B1: 3.18487  Sterimol/B2: 3.76869  Sterimol/B3: 4.71672
  Sterimol/B4: 8.00602  Sterimol/L: 14.6508 
 
 Surface and Volume Properties
  Accessible surface: 533.371  Positive charged surface: 369.411  Negative charged surface: 163.96  Volume: 296.125
  Hydrophobic surface: 388.749  Hydrophilic surface: 144.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.