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ENAMINE-ZINC06648802

 MMsINC code: MMs01690254
Type: Neutral
Formula: C19H20FN3O
SMILES:   Fc1cc(ccc1OC)CNC(C)c1ccc(-n2ccnc2)cc1
InChI:   InChI=1/C19H20FN3O/c1-14(22-12-15-3-8-19(24-2)18(20)11-15)16-4-6-17(7-5-16)23-10-9-21-13-23/h3-11,13-14,22H,12H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.387 g/mol  logS: -3.88794  SlogP: 4.2327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677879  Sterimol/B1: 2.11289  Sterimol/B2: 3.01119  Sterimol/B3: 4.2812
  Sterimol/B4: 8.01777  Sterimol/L: 17.8848 
 
 Surface and Volume Properties
  Accessible surface: 603.825  Positive charged surface: 387.947  Negative charged surface: 215.879  Volume: 321.875
  Hydrophobic surface: 524.213  Hydrophilic surface: 79.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01690255
ENAMINE-ZINC06648802