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ASINEX-ZINC01379379

 MMsINC code: MMs00252022
Type: Neutral
Formula: C20H22FN3O2
SMILES:   Fc1ccc(cc1)CNC(=O)C1N(CCC1)C(=O)NCc1ccccc1
InChI:   InChI=1/C20H22FN3O2/c21-17-10-8-16(9-11-17)13-22-19(25)18-7-4-12-24(18)20(26)23-14-15-5-2-1-3-6-15/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,22,25)(H,23,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.413 g/mol  logS: -4.05407  SlogP: 3.3489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499194  Sterimol/B1: 3.24449  Sterimol/B2: 3.60036  Sterimol/B3: 3.79535
  Sterimol/B4: 6.69698  Sterimol/L: 20.4627 
 
 Surface and Volume Properties
  Accessible surface: 654.86  Positive charged surface: 407.816  Negative charged surface: 247.044  Volume: 342.25
  Hydrophobic surface: 586.699  Hydrophilic surface: 68.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.