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ENAMINE-ZINC05194567

 MMsINC code: MMs01595605
Type: Neutral
Formula: C20H22N4O5
SMILES:   o1nc(C)c(C(OC(C(=O)NC=2C(=O)N(N(C)C=2C)c2ccccc2)C)=O)c1C
InChI:   InChI=1/C20H22N4O5/c1-11-16(13(3)29-22-11)20(27)28-14(4)18(25)21-17-12(2)23(5)24(19(17)26)15-9-7-6-8-10-15/h6-10,14H,1-5H3,(H,21,25)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=150.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.419 g/mol  logS: -3.99595  SlogP: 2.07804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527078  Sterimol/B1: 2.48688  Sterimol/B2: 4.73346  Sterimol/B3: 4.81116
  Sterimol/B4: 6.52763  Sterimol/L: 17.9225 
 
 Surface and Volume Properties
  Accessible surface: 676.529  Positive charged surface: 381.311  Negative charged surface: 295.217  Volume: 370.25
  Hydrophobic surface: 539.273  Hydrophilic surface: 137.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: no related molecules available.