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NCID-ZINC01668875

 MMsINC code: MMs02304970
Type: Neutral
Formula: C22H31NO2
SMILES:   O(C)c1ccc(cc1)C(NC(C(O)CCC)(C)C)Cc1ccccc1
InChI:   InChI=1/C22H31NO2/c1-5-9-21(24)22(2,3)23-20(16-17-10-7-6-8-11-17)18-12-14-19(25-4)15-13-18/h6-8,10-15,20-21,23-24H,5,9,16H2,1-4H3/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.495 g/mol  logS: -4.50121  SlogP: 4.60367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177723  Sterimol/B1: 2.56277  Sterimol/B2: 3.10238  Sterimol/B3: 5.07278
  Sterimol/B4: 9.77767  Sterimol/L: 16.2564 
 
 Surface and Volume Properties
  Accessible surface: 616.896  Positive charged surface: 424.629  Negative charged surface: 192.266  Volume: 371.125
  Hydrophobic surface: 536.232  Hydrophilic surface: 80.664
 
 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


MMs02304971
NCID-ZINC01668875