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PUBCHEM-ZINC02854688

 MMsINC code: MMs02940439
Type: Neutral
Formula: C19H21F2N3O
SMILES:   Fc1cc(F)ccc1NC(=O)Nc1ccc(cc1)CN1CCCCC1
InChI:   InChI=1/C19H21F2N3O/c20-15-6-9-18(17(21)12-15)23-19(25)22-16-7-4-14(5-8-16)13-24-10-2-1-3-11-24/h4-9,12H,1-3,10-11,13H2,(H2,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.393 g/mol  logS: -4.46761  SlogP: 4.8611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420529  Sterimol/B1: 3.0397  Sterimol/B2: 3.58817  Sterimol/B3: 3.76558
  Sterimol/B4: 4.95417  Sterimol/L: 18.9059 
 
 Surface and Volume Properties
  Accessible surface: 607.194  Positive charged surface: 393.941  Negative charged surface: 213.253  Volume: 322.375
  Hydrophobic surface: 542.615  Hydrophilic surface: 64.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02940440
PUBCHEM-ZINC02854688