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CHEMDIV-ZINC02503297

 MMsINC code: MMs00883006
Type: Neutral
Formula: C21H21FN2O
SMILES:   Fc1ccc(N2CCN(CC2)Cc2c3c(ccc2O)cccc3)cc1
InChI:   InChI=1/C21H21FN2O/c22-17-6-8-18(9-7-17)24-13-11-23(12-14-24)15-20-19-4-2-1-3-16(19)5-10-21(20)25/h1-10,25H,11-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.41 g/mol  logS: -4.93783  SlogP: 4.2731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120831  Sterimol/B1: 2.53819  Sterimol/B2: 2.91507  Sterimol/B3: 5.4692
  Sterimol/B4: 7.11491  Sterimol/L: 16.1981 
 
 Surface and Volume Properties
  Accessible surface: 579.976  Positive charged surface: 351.001  Negative charged surface: 218.749  Volume: 326.75
  Hydrophobic surface: 527.559  Hydrophilic surface: 52.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00883007
CHEMDIV-ZINC02503297