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MAYBRIDGE-ZINC04324419

 MMsINC code: MMs02166554
Type: Neutral
Formula: C21H26F3N3O3
SMILES:   FC(F)(F)c1ccc(nc1)N1CCN(CC1)CC(O)COCc1ccc(OC)cc1
InChI:   InChI=1/C21H26F3N3O3/c1-29-19-5-2-16(3-6-19)14-30-15-18(28)13-26-8-10-27(11-9-26)20-7-4-17(12-25-20)21(22,23)24/h2-7,12,18,28H,8-11,13-15H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.451 g/mol  logS: -3.22707  SlogP: 3.3866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402714  Sterimol/B1: 2.26102  Sterimol/B2: 2.49544  Sterimol/B3: 4.89998
  Sterimol/B4: 7.16155  Sterimol/L: 22.7714 
 
 Surface and Volume Properties
  Accessible surface: 727.384  Positive charged surface: 488.507  Negative charged surface: 238.877  Volume: 385.625
  Hydrophobic surface: 538.417  Hydrophilic surface: 188.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02166555
MAYBRIDGE-ZINC04324419