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CHEMBLOCK-ZINC03622872

 MMsINC code: MMs00538349
Type: Ionized
Formula: C20H24FN2O2+
SMILES:   Fc1ccc(OC)cc1C[NH2+]CCc1c2cc(OC)ccc2[nH]c1C
InChI:   InChI=1/C20H23FN2O2/c1-13-17(18-11-16(25-3)5-7-20(18)23-13)8-9-22-12-14-10-15(24-2)4-6-19(14)21/h4-7,10-11,22-23H,8-9,12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.422 g/mol  logS: -3.92939  SlogP: 3.20509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303596  Sterimol/B1: 2.28533  Sterimol/B2: 2.84596  Sterimol/B3: 3.4761
  Sterimol/B4: 10.0965  Sterimol/L: 19.0431 
 
 Surface and Volume Properties
  Accessible surface: 644.963  Positive charged surface: 464.526  Negative charged surface: 175.722  Volume: 345.125
  Hydrophobic surface: 571.764  Hydrophilic surface: 73.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00538348
CHEMBLOCK-ZINC03622872