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ENAMINE-ZINC04864010

 MMsINC code: MMs01558642
Type: Neutral
Formula: C21H20N4O4
SMILES:   O(Cc1ccc(cc1)C(OC)=O)c1ccccc1\C=N\NC=1NC(=CC(=O)N=1)C
InChI:   InChI=1/C21H20N4O4/c1-14-11-19(26)24-21(23-14)25-22-12-17-5-3-4-6-18(17)29-13-15-7-9-16(10-8-15)20(27)28-2/h3-12H,13H2,1-2H3,(H2,23,24,25,26)/b22-12+

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Potential Energy
Epot(MMFF94)=112.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.415 g/mol  logS: -5.02113  SlogP: 2.6317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054697  Sterimol/B1: 2.30277  Sterimol/B2: 3.55146  Sterimol/B3: 3.80189
  Sterimol/B4: 9.48025  Sterimol/L: 16.9242 
 
 Surface and Volume Properties
  Accessible surface: 628.742  Positive charged surface: 435.985  Negative charged surface: 192.757  Volume: 368.375
  Hydrophobic surface: 501.015  Hydrophilic surface: 127.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.