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PUBCHEM-ZINC03174558

 MMsINC code: MMs03005206
Type: Neutral
Formula: C22H22FN3O2
SMILES:   Fc1ccc(cc1)C(N1CCOCC1)CNC(=O)c1cc2c(nccc2)cc1
InChI:   InChI=1/C22H22FN3O2/c23-19-6-3-16(4-7-19)21(26-10-12-28-13-11-26)15-25-22(27)18-5-8-20-17(14-18)2-1-9-24-20/h1-9,14,21H,10-13,15H2,(H,25,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.435 g/mol  logS: -4.3718  SlogP: 3.2727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560153  Sterimol/B1: 3.6521  Sterimol/B2: 3.7379  Sterimol/B3: 4.43712
  Sterimol/B4: 7.51017  Sterimol/L: 18.1059 
 
 Surface and Volume Properties
  Accessible surface: 636.404  Positive charged surface: 415.826  Negative charged surface: 215.55  Volume: 359
  Hydrophobic surface: 563.07  Hydrophilic surface: 73.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03005207
PUBCHEM-ZINC03174558