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ASINEX-ZINC04856304

 MMsINC code: MMs00385058
Type: Neutral
Formula: C23H30N6O
SMILES:   O(C)c1ccc(N2CCN(CC2)C(CCC)c2nnnn2Cc2ccccc2)cc1
InChI:   InChI=1/C23H30N6O/c1-3-7-22(23-24-25-26-29(23)18-19-8-5-4-6-9-19)28-16-14-27(15-17-28)20-10-12-21(30-2)13-11-20/h4-6,8-13,22H,3,7,14-18H2,1-2H3/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=176.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.534 g/mol  logS: -3.66581  SlogP: 3.7553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118201  Sterimol/B1: 2.03885  Sterimol/B2: 2.47668  Sterimol/B3: 6.76505
  Sterimol/B4: 11.5353  Sterimol/L: 17.4433 
 
 Surface and Volume Properties
  Accessible surface: 686.913  Positive charged surface: 450.069  Negative charged surface: 204.421  Volume: 406.625
  Hydrophobic surface: 601.535  Hydrophilic surface: 85.378
 
 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


MMs00385059
ASINEX-ZINC04856304