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PUBCHEM-ZINC03736754

 MMsINC code: MMs03064179
Type: Neutral
Formula: C23H28N2O2
SMILES:   O(C)c1cc(C(C)(C)C)c(OC)cc1C1NCCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C23H28N2O2/c1-23(2,3)17-13-19(26-4)16(12-20(17)27-5)21-22-15(10-11-24-21)14-8-6-7-9-18(14)25-22/h6-9,12-13,21,24-25H,10-11H2,1-5H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.489 g/mol  logS: -5.32686  SlogP: 4.81317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192135  Sterimol/B1: 3.3474  Sterimol/B2: 4.04537  Sterimol/B3: 4.60521
  Sterimol/B4: 7.06124  Sterimol/L: 15.6991 
 
 Surface and Volume Properties
  Accessible surface: 637.744  Positive charged surface: 464.276  Negative charged surface: 166.959  Volume: 371.125
  Hydrophobic surface: 561.582  Hydrophilic surface: 76.162
 
 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


MMs03064180
PUBCHEM-ZINC03736754