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ASINEX-ZINC01379566

 MMsINC code: MMs00252153
Type: Neutral
Formula: C20H22FN3O2
SMILES:   Fc1ccccc1CNC(=O)C1N(CCC1)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C20H22FN3O2/c1-14-8-10-16(11-9-14)23-20(26)24-12-4-7-18(24)19(25)22-13-15-5-2-3-6-17(15)21/h2-3,5-6,8-11,18H,4,7,12-13H2,1H3,(H,22,25)(H,23,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.413 g/mol  logS: -4.58395  SlogP: 3.71322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517  Sterimol/B1: 2.25187  Sterimol/B2: 3.31572  Sterimol/B3: 3.4273
  Sterimol/B4: 9.43138  Sterimol/L: 18.4411 
 
 Surface and Volume Properties
  Accessible surface: 648.938  Positive charged surface: 399.978  Negative charged surface: 248.96  Volume: 341.125
  Hydrophobic surface: 585.189  Hydrophilic surface: 63.749
 
 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.