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PUBCHEM-ZINC03701219

 MMsINC code: MMs03048655
Type: Neutral
Formula: C24H25NO3
SMILES:   O(c1ccc(cc1)C1NCCc2c1cc(OCC)c(OC)c2)c1ccccc1
InChI:   InChI=1/C24H25NO3/c1-3-27-23-16-21-18(15-22(23)26-2)13-14-25-24(21)17-9-11-20(12-10-17)28-19-7-5-4-6-8-19/h4-12,15-16,24-25H,3,13-14H2,1-2H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.468 g/mol  logS: -5.28783  SlogP: 5.21677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657344  Sterimol/B1: 2.03709  Sterimol/B2: 3.09695  Sterimol/B3: 4.69656
  Sterimol/B4: 10.3958  Sterimol/L: 17.1336 
 
 Surface and Volume Properties
  Accessible surface: 667.497  Positive charged surface: 460.169  Negative charged surface: 207.328  Volume: 375.5
  Hydrophobic surface: 612.143  Hydrophilic surface: 55.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs03048656
PUBCHEM-ZINC03701219