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ASINEX-ZINC04857046

 MMsINC code: MMs00385739
Type: Neutral
Formula: C24H32N6O
SMILES:   O(C)c1ccc(N2CCN(CC2)C(C(C)C)c2nnnn2CCc2ccccc2)cc1
InChI:   InChI=1/C24H32N6O/c1-19(2)23(24-25-26-27-30(24)14-13-20-7-5-4-6-8-20)29-17-15-28(16-18-29)21-9-11-22(31-3)12-10-21/h4-12,19,23H,13-18H2,1-3H3/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=176.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.561 g/mol  logS: -3.41383  SlogP: 3.80557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978641  Sterimol/B1: 2.30579  Sterimol/B2: 3.47048  Sterimol/B3: 5.64923
  Sterimol/B4: 8.88046  Sterimol/L: 20.7726 
 
 Surface and Volume Properties
  Accessible surface: 707.117  Positive charged surface: 456.209  Negative charged surface: 218.501  Volume: 424.375
  Hydrophobic surface: 623.468  Hydrophilic surface: 83.649
 
 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


MMs00385740
ASINEX-ZINC04857046