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ASINEX-ZINC04132825

 MMsINC code: MMs00308756
Type: Neutral
Formula: C16H23N3O
SMILES:   O=C1Nc2c(C=C1CNCCCN(C)C)cc(cc2)C
InChI:   InChI=1/C16H23N3O/c1-12-5-6-15-13(9-12)10-14(16(20)18-15)11-17-7-4-8-19(2)3/h5-6,9-10,17H,4,7-8,11H2,1-3H3,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.38 g/mol  logS: -2.5653  SlogP: 1.87182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420276  Sterimol/B1: 2.2265  Sterimol/B2: 3.36548  Sterimol/B3: 3.45882
  Sterimol/B4: 7.05357  Sterimol/L: 18.3207 
 
 Surface and Volume Properties
  Accessible surface: 566.056  Positive charged surface: 435.257  Negative charged surface: 130.798  Volume: 289.875
  Hydrophobic surface: 477.254  Hydrophilic surface: 88.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00308757
ASINEX-ZINC04132825