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ASINEX-ZINC04850139

 MMsINC code: MMs00381194
Type: Neutral
Formula: C24H32N6O
SMILES:   O(C)c1ccc(N2CCN(CC2)C(c2ccc(cc2)C)c2nnnn2C(C)(C)C)cc1
InChI:   InChI=1/C24H32N6O/c1-18-6-8-19(9-7-18)22(23-25-26-27-30(23)24(2,3)4)29-16-14-28(15-17-29)20-10-12-21(31-5)13-11-20/h6-13,22H,14-17H2,1-5H3/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=194.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.561 g/mol  logS: -4.07716  SlogP: 4.06372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065417  Sterimol/B1: 2.15916  Sterimol/B2: 3.36224  Sterimol/B3: 4.9021
  Sterimol/B4: 11.2043  Sterimol/L: 18.0606 
 
 Surface and Volume Properties
  Accessible surface: 698.899  Positive charged surface: 459.44  Negative charged surface: 206.714  Volume: 424.75
  Hydrophobic surface: 608.39  Hydrophilic surface: 90.509
 
 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


MMs00381195
ASINEX-ZINC04850139