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CHEMDIV-ZINC06767519

 MMsINC code: MMs01017137
Type: Neutral
Formula: C21H26FN3O
SMILES:   Fc1ccccc1NC(=O)NCC1CCN(CC1)Cc1cc(ccc1)C
InChI:   InChI=1/C21H26FN3O/c1-16-5-4-6-18(13-16)15-25-11-9-17(10-12-25)14-23-21(26)24-20-8-3-2-7-19(20)22/h2-8,13,17H,9-12,14-15H2,1H3,(H2,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.457 g/mol  logS: -4.49159  SlogP: 4.43422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059436  Sterimol/B1: 2.29822  Sterimol/B2: 3.15105  Sterimol/B3: 6.01666
  Sterimol/B4: 6.77099  Sterimol/L: 20.0812 
 
 Surface and Volume Properties
  Accessible surface: 653.735  Positive charged surface: 435.836  Negative charged surface: 217.899  Volume: 356.375
  Hydrophobic surface: 589.725  Hydrophilic surface: 64.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01017138
CHEMDIV-ZINC06767519