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PUBCHEM-ZINC06912325

 MMsINC code: MMs03901856
Type: Neutral
Formula: C23H26N2O3
SMILES:   O1c2c(cc(C)c(c2)C)C(=CC1=O)CN1CCN(CC1)c1cc(OC)ccc1
InChI:   InChI=1/C23H26N2O3/c1-16-11-21-18(13-23(26)28-22(21)12-17(16)2)15-24-7-9-25(10-8-24)19-5-4-6-20(14-19)27-3/h4-6,11-14H,7-10,15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -5.54729  SlogP: 3.43664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111092  Sterimol/B1: 2.1191  Sterimol/B2: 4.05261  Sterimol/B3: 4.51353
  Sterimol/B4: 9.03441  Sterimol/L: 18.3344 
 
 Surface and Volume Properties
  Accessible surface: 654.633  Positive charged surface: 451.368  Negative charged surface: 203.265  Volume: 375.375
  Hydrophobic surface: 559.611  Hydrophilic surface: 95.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03901857
PUBCHEM-ZINC06912325