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ENAMINE-ZINC05271035

 MMsINC code: MMs01606691
Type: Neutral
Formula: C19H20N3O3+
SMILES:   O(C(=O)c1[nH+]c2n(c1)C=CC(=C2)C)CC(=O)NC(C)c1ccccc1
InChI:   InChI=1/C19H19N3O3/c1-13-8-9-22-11-16(21-17(22)10-13)19(24)25-12-18(23)20-14(2)15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3,(H,20,23)/p+1/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=50.7856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.387 g/mol  logS: -3.72406  SlogP: 2.3195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391323  Sterimol/B1: 2.45006  Sterimol/B2: 4.1131  Sterimol/B3: 4.35111
  Sterimol/B4: 7.14386  Sterimol/L: 19.7656 
 
 Surface and Volume Properties
  Accessible surface: 636.596  Positive charged surface: 422.861  Negative charged surface: 213.735  Volume: 329.25
  Hydrophobic surface: 459.54  Hydrophilic surface: 177.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01606692
ENAMINE-ZINC05271035