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PUBCHEM-ZINC04841656

 MMsINC code: MMs03178152
Type: Neutral
Formula: C20H19N3O3
SMILES:   O1CCCC1C(=O)Nc1ccc(cc1)-c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C20H19N3O3/c1-13-4-6-14(7-5-13)19-22-23-20(26-19)15-8-10-16(11-9-15)21-18(24)17-3-2-12-25-17/h4-11,17H,2-3,12H2,1H3,(H,21,24)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=102.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.39 g/mol  logS: -7.4086  SlogP: 3.82952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107252  Sterimol/B1: 2.91537  Sterimol/B2: 3.07661  Sterimol/B3: 3.15585
  Sterimol/B4: 5.27465  Sterimol/L: 21.6533 
 
 Surface and Volume Properties
  Accessible surface: 637.391  Positive charged surface: 387.909  Negative charged surface: 249.482  Volume: 333.5
  Hydrophobic surface: 518.968  Hydrophilic surface: 118.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.