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ASINEX-ZINC04986069

 MMsINC code: MMs00422974
Type: Neutral
Formula: C17H23N5O2
SMILES:   O1CCN(CC1)CCNC(=O)c1nnn(c1)CCc1ccccc1
InChI:   InChI=1/C17H23N5O2/c23-17(18-7-9-21-10-12-24-13-11-21)16-14-22(20-19-16)8-6-15-4-2-1-3-5-15/h1-5,14H,6-13H2,(H,18,23)

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Potential Energy
Epot(MMFF94)=71.3156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.404 g/mol  logS: -1.55298  SlogP: 0.84917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211425  Sterimol/B1: 3.11828  Sterimol/B2: 3.28725  Sterimol/B3: 3.34792
  Sterimol/B4: 3.65302  Sterimol/L: 21.8046 
 
 Surface and Volume Properties
  Accessible surface: 629.715  Positive charged surface: 435.047  Negative charged surface: 194.668  Volume: 324.875
  Hydrophobic surface: 505.662  Hydrophilic surface: 124.053
 
 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


MMs00422975
ASINEX-ZINC04986069