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PUBCHEM-ZINC02062712

 MMsINC code: MMs02868033
Type: Neutral
Formula: C22H31NO2
SMILES:   OC(C(NC(C(O)c1ccccc1)CCC)CCC)c1ccccc1
InChI:   InChI=1/C22H31NO2/c1-3-11-19(21(24)17-13-7-5-8-14-17)23-20(12-4-2)22(25)18-15-9-6-10-16-18/h5-10,13-16,19-25H,3-4,11-12H2,1-2H3/t19-,20-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.495 g/mol  logS: -4.5766  SlogP: 4.5716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276829  Sterimol/B1: 2.41066  Sterimol/B2: 2.51214  Sterimol/B3: 8.20959
  Sterimol/B4: 8.30895  Sterimol/L: 15.327 
 
 Surface and Volume Properties
  Accessible surface: 643.324  Positive charged surface: 395.053  Negative charged surface: 248.271  Volume: 366.375
  Hydrophobic surface: 534.278  Hydrophilic surface: 109.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02868034
PUBCHEM-ZINC02062712