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PUBCHEM-ZINC03736533

 MMsINC code: MMs03064001
Type: Neutral
Formula: C25H23FN2O2
SMILES:   Fc1cc(ccc1OC)C1NCCc2c1[nH]c1c2cc(OCc2ccccc2)cc1
InChI:   InChI=1/C25H23FN2O2/c1-29-23-10-7-17(13-21(23)26)24-25-19(11-12-27-24)20-14-18(8-9-22(20)28-25)30-15-16-5-3-2-4-6-16/h2-10,13-14,24,27-28H,11-12,15H2,1H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.342 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: 0.0508808  Sterimol/B1: 2.18119  Sterimol/B2: 3.86146  Sterimol/B3: 4.23295
  Sterimol/B4: 9.03221  Sterimol/L: 21.1416 
 
 Surface and Volume Properties
  Accessible surface: 692.706  Positive charged surface: 444.605  Negative charged surface: 242.557  Volume: 384.25
  Hydrophobic surface: 643.56  Hydrophilic surface: 49.146
 
 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


MMs03064002
PUBCHEM-ZINC03736533