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IBS-ZINC02234996

 MMsINC code: MMs01811423
Type: Neutral
Formula: C21H22FN3O
SMILES:   Fc1cc2c([nH]cc2C(=O)CN2CCN(CC2)Cc2ccccc2)cc1
InChI:   InChI=1/C21H22FN3O/c22-17-6-7-20-18(12-17)19(13-23-20)21(26)15-25-10-8-24(9-11-25)14-16-4-2-1-3-5-16/h1-7,12-13,23H,8-11,14-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.425 g/mol  logS: -3.98719  SlogP: 3.5739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549349  Sterimol/B1: 2.63054  Sterimol/B2: 2.89352  Sterimol/B3: 4.87297
  Sterimol/B4: 7.10639  Sterimol/L: 17.8247 
 
 Surface and Volume Properties
  Accessible surface: 617.213  Positive charged surface: 387.02  Negative charged surface: 224.812  Volume: 342.875
  Hydrophobic surface: 541.138  Hydrophilic surface: 76.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01811424
IBS-ZINC02234996