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PUBCHEM-ZINC05355202

 MMsINC code: MMs03246731
Type: Neutral
Formula: C19H21N3O3
SMILES:   Oc1c(cc(cc1-n1nc2c(n1)cccc2)CCC(O)=O)C(C)(C)C
InChI:   InChI=1/C19H21N3O3/c1-19(2,3)13-10-12(8-9-17(23)24)11-16(18(13)25)22-20-14-6-4-5-7-15(14)21-22/h4-7,10-11,25H,8-9H2,1-3H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=104.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.395 g/mol  logS: -4.1315  SlogP: 3.44077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591081  Sterimol/B1: 3.40036  Sterimol/B2: 3.54259  Sterimol/B3: 3.77553
  Sterimol/B4: 9.42182  Sterimol/L: 14.9496 
 
 Surface and Volume Properties
  Accessible surface: 603.715  Positive charged surface: 363.373  Negative charged surface: 240.343  Volume: 326.625
  Hydrophobic surface: 390.157  Hydrophilic surface: 213.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03246732
PUBCHEM-ZINC05355202