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PUBCHEM-ZINC03737315

 MMsINC code: MMs03064533
Type: Neutral
Formula: C23H28N2O
SMILES:   O(C)c1ccc(cc1C1NCCc2c1[nH]c1c2cccc1)C(CC)(C)C
InChI:   InChI=1/C23H28N2O/c1-5-23(2,3)15-10-11-20(26-4)18(14-15)21-22-17(12-13-24-21)16-8-6-7-9-19(16)25-22/h6-11,14,21,24-25H,5,12-13H2,1-4H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.49 g/mol  logS: -6.10515  SlogP: 5.19467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212911  Sterimol/B1: 3.35022  Sterimol/B2: 3.96222  Sterimol/B3: 6.18774
  Sterimol/B4: 6.86138  Sterimol/L: 15.9318 
 
 Surface and Volume Properties
  Accessible surface: 632.523  Positive charged surface: 440.505  Negative charged surface: 185.235  Volume: 365.5
  Hydrophobic surface: 553.355  Hydrophilic surface: 79.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03064534
PUBCHEM-ZINC03737315