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PUBCHEM-ZINC03738936

 MMsINC code: MMs03065563
Type: Neutral
Formula: C25H23FN2O2
SMILES:   Fc1cc2c3c([nH]c2cc1)C(NCC3)c1cccc(OC)c1OCc1ccccc1
InChI:   InChI=1/C25H23FN2O2/c1-29-22-9-5-8-19(25(22)30-15-16-6-3-2-4-7-16)23-24-18(12-13-27-23)20-14-17(26)10-11-21(20)28-24/h2-11,14,23,27-28H,12-13,15H2,1H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.469 g/mol  logS: -5.68361  SlogP: 5.49157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.340281  Sterimol/B1: 3.60194  Sterimol/B2: 4.16161  Sterimol/B3: 7.1086
  Sterimol/B4: 9.86031  Sterimol/L: 14.4319 
 
 Surface and Volume Properties
  Accessible surface: 668.541  Positive charged surface: 426.741  Negative charged surface: 236.372  Volume: 386.875
  Hydrophobic surface: 632.578  Hydrophilic surface: 35.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03065564
PUBCHEM-ZINC03738936