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PEAKDALE-ZINC01736347

 MMsINC code: MMs02614045
Type: Neutral
Formula: C18H21F3N4O2
SMILES:   FC(F)(F)Oc1ccc(cc1)-c1cnc(nc1)NCCCN1CCOCC1
InChI:   InChI=1/C18H21F3N4O2/c19-18(20,21)27-16-4-2-14(3-5-16)15-12-23-17(24-13-15)22-6-1-7-25-8-10-26-11-9-25/h2-5,12-13H,1,6-11H2,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.386 g/mol  logS: -4.69279  SlogP: 3.5963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132034  Sterimol/B1: 2.75118  Sterimol/B2: 3.03353  Sterimol/B3: 3.20509
  Sterimol/B4: 5.17779  Sterimol/L: 22.563 
 
 Surface and Volume Properties
  Accessible surface: 638.236  Positive charged surface: 421.079  Negative charged surface: 206.086  Volume: 337.25
  Hydrophobic surface: 450.741  Hydrophilic surface: 187.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02614046
PEAKDALE-ZINC01736347