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PUBCHEM-ZINC05044975

 MMsINC code: MMs03192742
Type: Neutral
Formula: C20H27NO2
SMILES:   O(CC(NC(C)C)COCc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C20H27NO2/c1-16(2)21-19(14-22-13-18-7-5-4-6-8-18)15-23-20-11-9-17(3)10-12-20/h4-12,16,19,21H,13-15H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.441 g/mol  logS: -4.24108  SlogP: 4.22362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048477  Sterimol/B1: 3.14499  Sterimol/B2: 3.60053  Sterimol/B3: 3.77581
  Sterimol/B4: 6.75402  Sterimol/L: 19.5368 
 
 Surface and Volume Properties
  Accessible surface: 636.166  Positive charged surface: 424.169  Negative charged surface: 211.997  Volume: 342.75
  Hydrophobic surface: 577.368  Hydrophilic surface: 58.798
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03192743
PUBCHEM-ZINC05044975