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CHEMBLOCK-ZINC04709858

 MMsINC code: MMs00572054
Type: Tautomer
Formula: C23H23FN2
SMILES:   Fc1ccccc1CCNCc1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C23H23FN2/c1-2-26-22-10-6-4-8-19(22)20-15-17(11-12-23(20)26)16-25-14-13-18-7-3-5-9-21(18)24/h3-12,15,25H,2,13-14,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.449 g/mol  logS: -5.60753  SlogP: 5.81857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322419  Sterimol/B1: 2.15098  Sterimol/B2: 2.33038  Sterimol/B3: 4.85964
  Sterimol/B4: 8.29652  Sterimol/L: 19.2544 
 
 Surface and Volume Properties
  Accessible surface: 643.176  Positive charged surface: 382.395  Negative charged surface: 250.909  Volume: 356.125
  Hydrophobic surface: 598.298  Hydrophilic surface: 44.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00572053
CHEMBLOCK-ZINC04709858