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IBS-ZINC02220240

 MMsINC code: MMs01806928
Type: Neutral
Formula: C22H26N4O3
SMILES:   O(c1nc(ncc1C(OCC)=O)-n1nc(cc1C)C)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C22H26N4O3/c1-6-14(3)17-8-10-18(11-9-17)29-20-19(21(27)28-7-2)13-23-22(24-20)26-16(5)12-15(4)25-26/h8-14H,6-7H2,1-5H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=102.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.475 g/mol  logS: -6.49266  SlogP: 4.76164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381399  Sterimol/B1: 3.48479  Sterimol/B2: 3.59621  Sterimol/B3: 3.77272
  Sterimol/B4: 9.8782  Sterimol/L: 18.0182 
 
 Surface and Volume Properties
  Accessible surface: 719.084  Positive charged surface: 501.947  Negative charged surface: 217.137  Volume: 391.25
  Hydrophobic surface: 582.247  Hydrophilic surface: 136.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.