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ASINEX-ZINC04847888

 MMsINC code: MMs00378175
Type: Neutral
Formula: C21H32N6O2
SMILES:   O(C)c1cc(OC)ccc1C(N1CCN(CC1)C)c1nnnn1C1CCCCC1
InChI:   InChI=1/C21H32N6O2/c1-25-11-13-26(14-12-25)20(18-10-9-17(28-2)15-19(18)29-3)21-22-23-24-27(21)16-7-5-4-6-8-16/h9-10,15-16,20H,4-8,11-14H2,1-3H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=108.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.527 g/mol  logS: -2.31927  SlogP: 2.7233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141128  Sterimol/B1: 2.52129  Sterimol/B2: 3.03784  Sterimol/B3: 6.0854
  Sterimol/B4: 12.1015  Sterimol/L: 14.3286 
 
 Surface and Volume Properties
  Accessible surface: 642.693  Positive charged surface: 506.224  Negative charged surface: 104.312  Volume: 397.5
  Hydrophobic surface: 600.728  Hydrophilic surface: 41.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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


MMs00378176
ASINEX-ZINC04847888