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ENAMINE-ZINC03537121

 MMsINC code: MMs01496722
Type: Neutral
Formula: C14H18F2N2O2
SMILES:   Fc1cc(F)ccc1NC(=O)CN1CC(OC(C1)C)C
InChI:   InChI=1/C14H18F2N2O2/c1-9-6-18(7-10(2)20-9)8-14(19)17-13-4-3-11(15)5-12(13)16/h3-5,9-10H,6-8H2,1-2H3,(H,17,19)/t9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.306 g/mol  logS: -3.02072  SlogP: 2.0125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565235  Sterimol/B1: 2.47041  Sterimol/B2: 3.10734  Sterimol/B3: 3.99377
  Sterimol/B4: 5.35574  Sterimol/L: 15.9192 
 
 Surface and Volume Properties
  Accessible surface: 505.021  Positive charged surface: 329.991  Negative charged surface: 175.03  Volume: 256.75
  Hydrophobic surface: 421.775  Hydrophilic surface: 83.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01496723
ENAMINE-ZINC03537121