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PUBCHEM-ZINC03736470

 MMsINC code: MMs03063955
Type: Neutral
Formula: C20H21FN2
SMILES:   Fc1cc2c3c([nH]c2cc1)C(NCC3)c1ccc(cc1)C(C)C
InChI:   InChI=1/C20H21FN2/c1-12(2)13-3-5-14(6-4-13)19-20-16(9-10-22-19)17-11-15(21)7-8-18(17)23-20/h3-8,11-12,19,22-23H,9-10H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.4 g/mol  logS: -5.31931  SlogP: 4.76097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947307  Sterimol/B1: 2.4942  Sterimol/B2: 3.52361  Sterimol/B3: 5.02565
  Sterimol/B4: 7.58768  Sterimol/L: 15.888 
 
 Surface and Volume Properties
  Accessible surface: 559.242  Positive charged surface: 364.815  Negative charged surface: 189.059  Volume: 310.5
  Hydrophobic surface: 483.01  Hydrophilic surface: 76.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs03063956
PUBCHEM-ZINC03736470