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CHEMDIV-ZINC06814519

 MMsINC code: MMs01040115
Type: Tautomer
Formula: C21H25F3N4
SMILES:   FC(F)(F)c1nc(nc2c1CC(CC2)C)N1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C21H25F3N4/c1-15-7-8-18-17(13-15)19(21(22,23)24)26-20(25-18)28-11-9-27(10-12-28)14-16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.453 g/mol  logS: -5.44502  SlogP: 4.52024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588803  Sterimol/B1: 3.72309  Sterimol/B2: 3.86041  Sterimol/B3: 4.1768
  Sterimol/B4: 6.00945  Sterimol/L: 18.1163 
 
 Surface and Volume Properties
  Accessible surface: 640.736  Positive charged surface: 422.379  Negative charged surface: 218.357  Volume: 361.75
  Hydrophobic surface: 493.722  Hydrophilic surface: 147.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01040114
CHEMDIV-ZINC06814519