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CHEMDIV-ZINC04130955

 MMsINC code: MMs00928401
Type: Tautomer
Formula: C24H27FN2
SMILES:   Fc1cc2c3c([nH]c2cc1)CCN(C3)Cc1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C24H27FN2/c25-20-10-11-23-21(14-20)22-16-27(13-12-24(22)26-23)15-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h6-11,14,18,26H,1-5,12-13,15-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.492 g/mol  logS: -6.89388  SlogP: 6.44577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056973  Sterimol/B1: 2.42429  Sterimol/B2: 3.04241  Sterimol/B3: 5.22007
  Sterimol/B4: 5.37707  Sterimol/L: 19.9382 
 
 Surface and Volume Properties
  Accessible surface: 641.006  Positive charged surface: 444.798  Negative charged surface: 190.739  Volume: 369.875
  Hydrophobic surface: 601.193  Hydrophilic surface: 39.813
 
 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: 0
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Parent related molecule:


MMs00928400
CHEMDIV-ZINC04130955