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IFLAB-ZINC05256187

 MMsINC code: MMs02085866
Type: Neutral
Formula: C21H19F2N3O2
SMILES:   Fc1cccc(F)c1NC(=O)N1CCn2c(ccc2)C1c1ccc(OC)cc1
InChI:   InChI=1/C21H19F2N3O2/c1-28-15-9-7-14(8-10-15)20-18-6-3-11-25(18)12-13-26(20)21(27)24-19-16(22)4-2-5-17(19)23/h2-11,20H,12-13H2,1H3,(H,24,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.398 g/mol  logS: -4.13733  SlogP: 4.7739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189236  Sterimol/B1: 2.35556  Sterimol/B2: 2.51123  Sterimol/B3: 5.67159
  Sterimol/B4: 10.4368  Sterimol/L: 15.2439 
 
 Surface and Volume Properties
  Accessible surface: 609.039  Positive charged surface: 395.037  Negative charged surface: 214.002  Volume: 347
  Hydrophobic surface: 563.451  Hydrophilic surface: 45.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.