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ASINEX-ZINC04475804

 MMsINC code: MMs00339593
Type: Neutral
Formula: C21H23N5O3
SMILES:   O1CCN(CC1)C(c1ccccc1)c1nnnn1-c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C21H23N5O3/c1-2-29-21(27)17-8-10-18(11-9-17)26-20(22-23-24-26)19(16-6-4-3-5-7-16)25-12-14-28-15-13-25/h3-11,19H,2,12-15H2,1H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=125.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.447 g/mol  logS: -3.52492  SlogP: 2.3561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197312  Sterimol/B1: 2.52259  Sterimol/B2: 4.12893  Sterimol/B3: 7.24675
  Sterimol/B4: 7.31454  Sterimol/L: 15.9613 
 
 Surface and Volume Properties
  Accessible surface: 659.295  Positive charged surface: 407.881  Negative charged surface: 218.975  Volume: 374.875
  Hydrophobic surface: 550.986  Hydrophilic surface: 108.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs00339594
ASINEX-ZINC04475804