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PUBCHEM-ZINC04715672

 MMsINC code: MMs03162491
Type: Neutral
Formula: C23H33NO
SMILES:   Oc1c(cc(cc1C(C)(C)C)CNCCc1ccccc1)C(C)(C)C
InChI:   InChI=1/C23H33NO/c1-22(2,3)19-14-18(15-20(21(19)25)23(4,5)6)16-24-13-12-17-10-8-7-9-11-17/h7-11,14-15,24-25H,12-13,16H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.523 g/mol  logS: -6.00506  SlogP: 5.58587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546568  Sterimol/B1: 2.43069  Sterimol/B2: 3.18051  Sterimol/B3: 3.90305
  Sterimol/B4: 9.76522  Sterimol/L: 17.32 
 
 Surface and Volume Properties
  Accessible surface: 671.027  Positive charged surface: 449.605  Negative charged surface: 221.422  Volume: 380.375
  Hydrophobic surface: 535.895  Hydrophilic surface: 135.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03162492
PUBCHEM-ZINC04715672