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ENAMINE-ZINC03273807

 MMsINC code: MMs01344206
Type: Neutral
Formula: C18H18N4O5
SMILES:   O(C)c1cc(ccc1OC)-c1nn(cc1\C=C(\C(=O)N)/C#N)CCC(O)=O
InChI:   InChI=1/C18H18N4O5/c1-26-14-4-3-11(8-15(14)27-2)17-13(7-12(9-19)18(20)25)10-22(21-17)6-5-16(23)24/h3-4,7-8,10H,5-6H2,1-2H3,(H2,20,25)(H,23,24)/b12-7+

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Potential Energy
Epot(MMFF94)=80.2692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.365 g/mol  logS: -3.23353  SlogP: 1.70068  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0783299  Sterimol/B1: 2.49124  Sterimol/B2: 5.07964  Sterimol/B3: 6.16875
  Sterimol/B4: 8.08289  Sterimol/L: 16.2083 
 
 Surface and Volume Properties
  Accessible surface: 641.349  Positive charged surface: 429.512  Negative charged surface: 211.837  Volume: 336.625
  Hydrophobic surface: 343.139  Hydrophilic surface: 298.21
 
 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


MMs01344207
ENAMINE-ZINC03273807