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PUBCHEM-ZINC03602420

 MMsINC code: MMs03019261
Type: Neutral
Formula: C23H31NO2
SMILES:   Oc1cc(ccc1)C1(CCN(C1)CCc1ccc(O)cc1)CC(C)(C)C
InChI:   InChI=1/C23H31NO2/c1-22(2,3)16-23(19-5-4-6-21(26)15-19)12-14-24(17-23)13-11-18-7-9-20(25)10-8-18/h4-10,15,25-26H,11-14,16-17H2,1-3H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=265.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.506 g/mol  logS: -4.91109  SlogP: 4.72017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979972  Sterimol/B1: 2.35999  Sterimol/B2: 3.8171  Sterimol/B3: 5.01283
  Sterimol/B4: 8.84137  Sterimol/L: 17.3342 
 
 Surface and Volume Properties
  Accessible surface: 621.323  Positive charged surface: 410.807  Negative charged surface: 210.516  Volume: 366.25
  Hydrophobic surface: 483.993  Hydrophilic surface: 137.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03019262
PUBCHEM-ZINC03602420