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ASINEX-ZINC01347554

 MMsINC code: MMs00242245
Type: Neutral
Formula: C22H30N4O2
SMILES:   O(CC)c1cc(ccc1O)-c1nc2n(C=CN=C2)c1NC(CC(C)(C)C)(C)C
InChI:   InChI=1/C22H30N4O2/c1-7-28-17-12-15(8-9-16(17)27)19-20(25-22(5,6)14-21(2,3)4)26-11-10-23-13-18(26)24-19/h8-13,25,27H,7,14H2,1-6H3

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Potential Energy
Epot(MMFF94)=384.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.508 g/mol  logS: -5.25157  SlogP: 5.1418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119669  Sterimol/B1: 2.68731  Sterimol/B2: 5.0717  Sterimol/B3: 6.11996
  Sterimol/B4: 6.53242  Sterimol/L: 15.0276 
 
 Surface and Volume Properties
  Accessible surface: 627.599  Positive charged surface: 450.237  Negative charged surface: 177.362  Volume: 376.625
  Hydrophobic surface: 428.836  Hydrophilic surface: 198.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.