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ENAMINE-ZINC03394764

 MMsINC code: MMs01416090
Type: Neutral
Formula: C18H18N4O5
SMILES:   O(C)c1cc(ccc1OC)-c1nn(cc1\C=C(/C#N)\C(O)=O)CCC(=O)N
InChI:   InChI=1/C18H18N4O5/c1-26-14-4-3-11(8-15(14)27-2)17-13(7-12(9-19)18(24)25)10-22(21-17)6-5-16(20)23/h3-4,7-8,10H,5-6H2,1-2H3,(H2,20,23)(H,24,25)/b12-7+

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Potential Energy
Epot(MMFF94)=82.6073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.365 g/mol  logS: -3.23353  SlogP: 1.70068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851558  Sterimol/B1: 2.48289  Sterimol/B2: 5.23996  Sterimol/B3: 5.74551
  Sterimol/B4: 8.89469  Sterimol/L: 16.6135 
 
 Surface and Volume Properties
  Accessible surface: 643.256  Positive charged surface: 437.724  Negative charged surface: 205.533  Volume: 337.5
  Hydrophobic surface: 339.316  Hydrophilic surface: 303.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs01416091
ENAMINE-ZINC03394764