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ENAMINE-ZINC04863953

 MMsINC code: MMs01558599
Type: Neutral
Formula: C19H21N4O3+
SMILES:   O(C)c1cc(ccc1OC)/C(=N/NC(=O)c1[nH+]c2n(C=CC=C2)c1C)/C
InChI:   InChI=1/C19H20N4O3/c1-12(14-8-9-15(25-3)16(11-14)26-4)21-22-19(24)18-13(2)23-10-6-5-7-17(23)20-18/h5-11H,1-4H3,(H,22,24)/p+1/b21-12+

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Potential Energy
Epot(MMFF94)=109.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.402 g/mol  logS: -3.61783  SlogP: 2.27932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418418  Sterimol/B1: 2.33946  Sterimol/B2: 2.9546  Sterimol/B3: 5.40766
  Sterimol/B4: 6.84998  Sterimol/L: 20.3177 
 
 Surface and Volume Properties
  Accessible surface: 646.617  Positive charged surface: 469.287  Negative charged surface: 177.329  Volume: 342.5
  Hydrophobic surface: 526.742  Hydrophilic surface: 119.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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


MMs01558600
ENAMINE-ZINC04863953