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CHEMDIV-ZINC06916209

MMsINC code: MMs01061373

Type: Neutral
Formula: C20H22N4O4
SMILES:   O=C1N(c2n(nc(c2C(=C1)C)C)C)CC(=O)Nc1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C20H22N4O4/c1-5-28-20(27)14-6-8-15(9-7-14)21-16(25)11-24-17(26)10-12(2)18-13(3)22-23(4)19(18)24/h6-10H,5,11H2,1-4H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=118.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.42 g/mol  logS: -4.09967  SlogP: 2.65302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765138  Sterimol/B1: 3.65572  Sterimol/B2: 4.27139  Sterimol/B3: 4.68302
  Sterimol/B4: 5.48135  Sterimol/L: 20.0232 
 
 Surface and Volume Properties
  Accessible surface: 658.559  Positive charged surface: 414.795  Negative charged surface: 243.765  Volume: 360.5
  Hydrophobic surface: 505.827  Hydrophilic surface: 152.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.