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PUBCHEM-ZINC03737308

MMsINC code: MMs03064523

Type: Neutral
Formula: C24H21FN2O
SMILES:   Fc1cc2c3c([nH]c2cc1)C(NCC3)c1cc(ccc1OC)-c1ccccc1
InChI:   InChI=1/C24H21FN2O/c1-28-22-10-7-16(15-5-3-2-4-6-15)13-20(22)23-24-18(11-12-26-23)19-14-17(25)8-9-21(19)27-24/h2-10,13-14,23,26-27H,11-12H2,1H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=101.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.443 g/mol  logS: -6.29171  SlogP: 5.31317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214261  Sterimol/B1: 2.05934  Sterimol/B2: 4.18311  Sterimol/B3: 5.87828
  Sterimol/B4: 9.71105  Sterimol/L: 15.9269 
 
 Surface and Volume Properties
  Accessible surface: 630.881  Positive charged surface: 370.81  Negative charged surface: 243.361  Volume: 360.5
  Hydrophobic surface: 606.221  Hydrophilic surface: 24.66
 
 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: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs03064524
PUBCHEM-ZINC03737308