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PUBCHEM-ZINC03329263

 MMsINC code: MMs03011826
Type: Neutral
Formula: C20H18FN3O
SMILES:   Fc1ccccc1NC(=O)Nc1c2CCCCc2nc2c1cccc2
InChI:   InChI=1/C20H18FN3O/c21-15-9-3-6-12-18(15)23-20(25)24-19-13-7-1-4-10-16(13)22-17-11-5-2-8-14(17)19/h1,3-4,6-7,9-10,12H,2,5,8,11H2,(H2,22,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.382 g/mol  logS: -5.22438  SlogP: 4.89664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965795  Sterimol/B1: 2.55743  Sterimol/B2: 3.80212  Sterimol/B3: 4.24283
  Sterimol/B4: 9.69679  Sterimol/L: 15.2956 
 
 Surface and Volume Properties
  Accessible surface: 568.649  Positive charged surface: 349.243  Negative charged surface: 213.837  Volume: 312.375
  Hydrophobic surface: 510.656  Hydrophilic surface: 57.993
 
 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: no related molecules available.