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ASINEX-ZINC04856549

 MMsINC code: MMs00385290
Type: Neutral
Formula: C23H29FN6O
SMILES:   Fc1ccc(N2CCN(CC2)C(C(C)C)c2nnnn2Cc2ccc(OC)cc2)cc1
InChI:   InChI=1/C23H29FN6O/c1-17(2)22(29-14-12-28(13-15-29)20-8-6-19(24)7-9-20)23-25-26-27-30(23)16-18-4-10-21(31-3)11-5-18/h4-11,17,22H,12-16H2,1-3H3/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=175.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.524 g/mol  logS: -3.64734  SlogP: 3.7503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147832  Sterimol/B1: 2.41508  Sterimol/B2: 3.16238  Sterimol/B3: 5.91641
  Sterimol/B4: 11.4708  Sterimol/L: 15.9432 
 
 Surface and Volume Properties
  Accessible surface: 673.43  Positive charged surface: 422.051  Negative charged surface: 219.865  Volume: 412.875
  Hydrophobic surface: 581.79  Hydrophilic surface: 91.64
 
 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


MMs00385291
ASINEX-ZINC04856549