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ASINEX-ZINC04910323

 MMsINC code: MMs00403460
Type: Neutral
Formula: C20H24N6O2
SMILES:   o1cccc1Cn1nnnc1CN1CCC(NC(=O)Cc2ccccc2)CC1
InChI:   InChI=1/C20H24N6O2/c27-20(13-16-5-2-1-3-6-16)21-17-8-10-25(11-9-17)15-19-22-23-24-26(19)14-18-7-4-12-28-18/h1-7,12,17H,8-11,13-15H2,(H,21,27)

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Potential Energy
Epot(MMFF94)=54.6162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.452 g/mol  logS: -3.00653  SlogP: 2.17047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422095  Sterimol/B1: 3.26101  Sterimol/B2: 4.28514  Sterimol/B3: 4.45757
  Sterimol/B4: 4.91815  Sterimol/L: 21.4928 
 
 Surface and Volume Properties
  Accessible surface: 673.062  Positive charged surface: 412.448  Negative charged surface: 227.163  Volume: 367.25
  Hydrophobic surface: 577.223  Hydrophilic surface: 95.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00403461
ASINEX-ZINC04910323