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ASINEX-ZINC04895147

 MMsINC code: MMs00397562
Type: Neutral
Formula: C21H25N5O2
SMILES:   O(C)c1ccc(cc1)CNC(=O)CN1CCC(n2nnc3c2cccc3)CC1
InChI:   InChI=1/C21H25N5O2/c1-28-18-8-6-16(7-9-18)14-22-21(27)15-25-12-10-17(11-13-25)26-20-5-3-2-4-19(20)23-24-26/h2-9,17H,10-15H2,1H3,(H,22,27)

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Potential Energy
Epot(MMFF94)=82.3048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.464 g/mol  logS: -3.49179  SlogP: 2.7551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032803  Sterimol/B1: 2.8521  Sterimol/B2: 3.64485  Sterimol/B3: 3.75541
  Sterimol/B4: 5.52233  Sterimol/L: 23.2715 
 
 Surface and Volume Properties
  Accessible surface: 691.596  Positive charged surface: 466.917  Negative charged surface: 224.678  Volume: 372
  Hydrophobic surface: 579.226  Hydrophilic surface: 112.37
 
 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


MMs00397563
ASINEX-ZINC04895147