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CHEMDIV-ZINC06894551

 MMsINC code: MMs01056214
Type: Neutral
Formula: C21H19F2N3O2
SMILES:   Fc1cc(F)ccc1NC(=O)C1CC2N(CCC2)C12c1c(NC2=O)cccc1
InChI:   InChI=1/C21H19F2N3O2/c22-12-7-8-18(16(23)10-12)24-19(27)15-11-13-4-3-9-26(13)21(15)14-5-1-2-6-17(14)25-20(21)28/h1-2,5-8,10,13,15H,3-4,9,11H2,(H,24,27)(H,25,28)/t13-,15-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.398 g/mol  logS: -4.85312  SlogP: 3.5467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153049  Sterimol/B1: 2.39315  Sterimol/B2: 3.13547  Sterimol/B3: 5.23092
  Sterimol/B4: 8.69476  Sterimol/L: 15.1087 
 
 Surface and Volume Properties
  Accessible surface: 577.294  Positive charged surface: 347.927  Negative charged surface: 229.366  Volume: 338.125
  Hydrophobic surface: 511.194  Hydrophilic surface: 66.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01056215
CHEMDIV-ZINC06894551