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NCID-ZINC05519512

 MMsINC code: MMs02470137
Type: Neutral
Formula: C22H22N4O3
SMILES:   O1CC(O)C(O)C1c1nn(c2nc3cc(C)c(cc3nc12)C)-c1ccc(cc1)C
InChI:   InChI=1/C22H22N4O3/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/h4-9,17,20-21,27-28H,10H2,1-3H3/t17-,20+,21-/m1/s1

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Potential Energy
Epot(MMFF94)=165.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.443 g/mol  logS: -5.32517  SlogP: 2.78256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047702  Sterimol/B1: 2.21727  Sterimol/B2: 3.4403  Sterimol/B3: 3.53153
  Sterimol/B4: 12.7927  Sterimol/L: 15.1834 
 
 Surface and Volume Properties
  Accessible surface: 676.875  Positive charged surface: 431.887  Negative charged surface: 244.988  Volume: 369.5
  Hydrophobic surface: 523.743  Hydrophilic surface: 153.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.