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PUBCHEM-ZINC06522543

 MMsINC code: MMs03780843
Type: Neutral
Formula: C22H24N4O3
SMILES:   O1CC(O)C(O)C1c1nn(c2nc3C=C(C)C(Cc3nc12)C)-c1ccc(cc1)C
InChI:   InChI=1/C22H24N4O3/c1-11-4-6-14(7-5-11)26-22-19(18(25-26)21-20(28)17(27)10-29-21)23-15-8-12(2)13(3)9-16(15)24-22/h4-7,9,12,17,20-21,27-28H,8,10H2,1-3H3/t12-,17+,20+,21+/m0/s1

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Potential Energy
Epot(MMFF94)=170.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.459 g/mol  logS: -4.25848  SlogP: 2.60799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547835  Sterimol/B1: 2.25155  Sterimol/B2: 3.42384  Sterimol/B3: 3.58294
  Sterimol/B4: 12.8111  Sterimol/L: 14.8032 
 
 Surface and Volume Properties
  Accessible surface: 675.342  Positive charged surface: 469.605  Negative charged surface: 205.737  Volume: 372.625
  Hydrophobic surface: 529.517  Hydrophilic surface: 145.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.