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PUBCHEM-ZINC03736713

 MMsINC code: MMs03064147
Type: Neutral
Formula: C25H23FN2O2
SMILES:   Fc1cc(C2NCCc3c2[nH]c2c3cc(OCc3ccccc3)cc2)c(OC)cc1
InChI:   InChI=1/C25H23FN2O2/c1-29-23-10-7-17(26)13-21(23)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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5659 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: 0.0705032  Sterimol/B1: 2.20074  Sterimol/B2: 2.46905  Sterimol/B3: 6.66023
  Sterimol/B4: 8.60763  Sterimol/L: 19.3183 
 
 Surface and Volume Properties
  Accessible surface: 693.273  Positive charged surface: 442.589  Negative charged surface: 244.991  Volume: 387.125
  Hydrophobic surface: 656.645  Hydrophilic surface: 36.628
 
 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


MMs03064148
PUBCHEM-ZINC03736713