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PUBCHEM-ZINC03608151

 MMsINC code: MMs03020829
Type: Neutral
Formula: C22H25NO2
SMILES:   O(CC(O)CNC(Cc1ccccc1)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C22H25NO2/c1-17(14-18-8-3-2-4-9-18)23-15-20(24)16-25-22-13-7-11-19-10-5-6-12-21(19)22/h2-13,17,20,23-24H,14-16H2,1H3/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.447 g/mol  logS: -5.03412  SlogP: 3.80027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838645  Sterimol/B1: 2.04703  Sterimol/B2: 2.79877  Sterimol/B3: 5.42403
  Sterimol/B4: 8.22635  Sterimol/L: 17.2848 
 
 Surface and Volume Properties
  Accessible surface: 630.102  Positive charged surface: 392.579  Negative charged surface: 228.802  Volume: 353
  Hydrophobic surface: 566.489  Hydrophilic surface: 63.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03020830
PUBCHEM-ZINC03608151