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ENAMINE-ZINC05262194

 MMsINC code: MMs01603538
Type: Neutral
Formula: C21H23N3O2
SMILES:   O1CCN(CC1COc1nc(nc2c1cccc2)C)Cc1ccccc1
InChI:   InChI=1/C21H23N3O2/c1-16-22-20-10-6-5-9-19(20)21(23-16)26-15-18-14-24(11-12-25-18)13-17-7-3-2-4-8-17/h2-10,18H,11-15H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.434 g/mol  logS: -4.44562  SlogP: 3.48442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439504  Sterimol/B1: 1.969  Sterimol/B2: 3.49863  Sterimol/B3: 4.33792
  Sterimol/B4: 8.88869  Sterimol/L: 19.2964 
 
 Surface and Volume Properties
  Accessible surface: 651.831  Positive charged surface: 444.796  Negative charged surface: 201.724  Volume: 349.5
  Hydrophobic surface: 595.67  Hydrophilic surface: 56.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01603539
ENAMINE-ZINC05262194