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ASINEX-ZINC04847804

 MMsINC code: MMs00377984
Type: Neutral
Formula: C23H27N5O
SMILES:   Oc1ccc(cc1)C(N1CCc2c(C1)cccc2)c1nnnn1C1CCCCC1
InChI:   InChI=1/C23H27N5O/c29-21-12-10-18(11-13-21)22(27-15-14-17-6-4-5-7-19(17)16-27)23-24-25-26-28(23)20-8-2-1-3-9-20/h4-7,10-13,20,22,29H,1-3,8-9,14-16H2/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=82.4263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.503 g/mol  logS: -3.7616  SlogP: 4.48897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132127  Sterimol/B1: 2.97769  Sterimol/B2: 3.02466  Sterimol/B3: 5.78218
  Sterimol/B4: 9.5622  Sterimol/L: 16.0538 
 
 Surface and Volume Properties
  Accessible surface: 642.275  Positive charged surface: 400.859  Negative charged surface: 209.433  Volume: 384.75
  Hydrophobic surface: 564.549  Hydrophilic surface: 77.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00377985
ASINEX-ZINC04847804