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PUBCHEM-ZINC03736670

 MMsINC code: MMs03064101
Type: Neutral
Formula: C20H21FN2O
SMILES:   Fc1cc2c3c([nH]c2cc1)C(NCC3)c1cc(C)c(cc1OC)C
InChI:   InChI=1/C20H21FN2O/c1-11-8-16(18(24-3)9-12(11)2)19-20-14(6-7-22-19)15-10-13(21)4-5-17(15)23-20/h4-5,8-10,19,22-23H,6-7H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.399 g/mol  logS: -4.81317  SlogP: 4.26301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203898  Sterimol/B1: 2.18607  Sterimol/B2: 3.68102  Sterimol/B3: 6.39796
  Sterimol/B4: 6.62833  Sterimol/L: 15.0048 
 
 Surface and Volume Properties
  Accessible surface: 572.325  Positive charged surface: 384.381  Negative charged surface: 182.217  Volume: 315.75
  Hydrophobic surface: 544.18  Hydrophilic surface: 28.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03064102
PUBCHEM-ZINC03736670