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ASINEX-ZINC01348518

 MMsINC code: MMs00242354
Type: Neutral
Formula: C24H32N6O
SMILES:   O(C)c1ccc(cc1)Cn1nnnc1C(N1CCN(CC1)c1ccccc1)CC(C)C
InChI:   InChI=1/C24H32N6O/c1-19(2)17-23(29-15-13-28(14-16-29)21-7-5-4-6-8-21)24-25-26-27-30(24)18-20-9-11-22(31-3)12-10-20/h4-12,19,23H,13-18H2,1-3H3/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=203.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.561 g/mol  logS: -4.18103  SlogP: 4.0013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090789  Sterimol/B1: 2.55089  Sterimol/B2: 4.27095  Sterimol/B3: 5.56344
  Sterimol/B4: 5.96211  Sterimol/L: 20.0603 
 
 Surface and Volume Properties
  Accessible surface: 684.299  Positive charged surface: 455.802  Negative charged surface: 200.941  Volume: 424.125
  Hydrophobic surface: 593.67  Hydrophilic surface: 90.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00242355
ASINEX-ZINC01348518