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ENAMINE-ZINC02890595

 MMsINC code: MMs01288351
Type: Neutral
Formula: C21H22FN3O
SMILES:   Fc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCCN(C)C
InChI:   InChI=1/C21H22FN3O/c1-25(2)13-5-12-23-21(26)18-14-20(15-8-10-16(22)11-9-15)24-19-7-4-3-6-17(18)19/h3-4,6-11,14H,5,12-13H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.425 g/mol  logS: -4.90937  SlogP: 3.7224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015206  Sterimol/B1: 2.37572  Sterimol/B2: 3.77237  Sterimol/B3: 5.99973
  Sterimol/B4: 8.44299  Sterimol/L: 16.7108 
 
 Surface and Volume Properties
  Accessible surface: 646.254  Positive charged surface: 419.098  Negative charged surface: 215.822  Volume: 344.125
  Hydrophobic surface: 588.321  Hydrophilic surface: 57.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01288352
ENAMINE-ZINC02890595