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ANALYTICONDISCOVERY-ZINC05396067

 MMsINC code: MMs00035600
Type: Neutral
Formula: C20H22N8O3
SMILES:   O1C2C(OCC2n2nnnc2-c2ccc(N(C)C)cc2)C(NC(=O)c2cncnc2)C1
InChI:   InChI=1/C20H22N8O3/c1-27(2)14-5-3-12(4-6-14)19-24-25-26-28(19)16-10-31-17-15(9-30-18(16)17)23-20(29)13-7-21-11-22-8-13/h3-8,11,15-18H,9-10H2,1-2H3,(H,23,29)/t15-,16-,17+,18+/m0/s1

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Potential Energy
Epot(MMFF94)=131.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.449 g/mol  logS: -3.26883  SlogP: 0.4289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394122  Sterimol/B1: 2.26559  Sterimol/B2: 3.55494  Sterimol/B3: 4.13082
  Sterimol/B4: 8.53843  Sterimol/L: 21.7478 
 
 Surface and Volume Properties
  Accessible surface: 687.791  Positive charged surface: 487.049  Negative charged surface: 166.727  Volume: 383.125
  Hydrophobic surface: 517.879  Hydrophilic surface: 169.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.