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ASINEX-ZINC04850179

 MMsINC code: MMs00381288
Type: Neutral
Formula: C23H30N6O
SMILES:   O(C)c1ccc(cc1)C(N1CCN(CC1)c1ccccc1)c1nnnn1C(C)(C)C
InChI:   InChI=1/C23H30N6O/c1-23(2,3)29-22(24-25-26-29)21(18-10-12-20(30-4)13-11-18)28-16-14-27(15-17-28)19-8-6-5-7-9-19/h5-13,21H,14-17H2,1-4H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=205.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.534 g/mol  logS: -3.60324  SlogP: 3.7553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135533  Sterimol/B1: 3.10256  Sterimol/B2: 4.66517  Sterimol/B3: 5.32202
  Sterimol/B4: 8.83093  Sterimol/L: 17.0213 
 
 Surface and Volume Properties
  Accessible surface: 665.755  Positive charged surface: 439.363  Negative charged surface: 192.654  Volume: 402.25
  Hydrophobic surface: 571.623  Hydrophilic surface: 94.132
 
 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


MMs00381289
ASINEX-ZINC04850179