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ASINEX-ZINC04295620

 MMsINC code: MMs00323251
Type: Neutral
Formula: C20H25N5O
SMILES:   O1CCN(CC1)CCNC=1n2nc(C)c(c2N=C(C=1)C)-c1ccccc1
InChI:   InChI=1/C20H25N5O/c1-15-14-18(21-8-9-24-10-12-26-13-11-24)25-20(22-15)19(16(2)23-25)17-6-4-3-5-7-17/h3-7,14,21H,8-13H2,1-2H3

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Potential Energy
Epot(MMFF94)=132.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.454 g/mol  logS: -3.96144  SlogP: 2.68472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334228  Sterimol/B1: 1.969  Sterimol/B2: 2.62284  Sterimol/B3: 3.94913
  Sterimol/B4: 9.02948  Sterimol/L: 19.6635 
 
 Surface and Volume Properties
  Accessible surface: 657.85  Positive charged surface: 477.788  Negative charged surface: 180.062  Volume: 352.875
  Hydrophobic surface: 599.039  Hydrophilic surface: 58.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00323252
ASINEX-ZINC04295620