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CHEMDIV-ZINC00038305

 MMsINC code: MMs00829598
Type: Neutral
Formula: C21H21FN2O
SMILES:   Fc1ccc(cc1)C(N1CCCCC1)c1ccc2c(nccc2)c1O
InChI:   InChI=1/C21H21FN2O/c22-17-9-6-16(7-10-17)20(24-13-2-1-3-14-24)18-11-8-15-5-4-12-23-19(15)21(18)25/h4-12,20,25H,1-3,13-14H2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.41 g/mol  logS: -4.29995  SlogP: 4.7503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166209  Sterimol/B1: 4.00778  Sterimol/B2: 4.13846  Sterimol/B3: 4.70062
  Sterimol/B4: 7.68751  Sterimol/L: 14.6017 
 
 Surface and Volume Properties
  Accessible surface: 561.792  Positive charged surface: 371.368  Negative charged surface: 184.717  Volume: 326.625
  Hydrophobic surface: 513.953  Hydrophilic surface: 47.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00829599
CHEMDIV-ZINC00038305