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CHEMDIV-ZINC06794683

 MMsINC code: MMs01024866
Type: Neutral
Formula: C23H26N2O4
SMILES:   O1CCCC1CNCc1c2c(n(Cc3ccccc3)c1C(O)=O)cc(OC)cc2
InChI:   InChI=1/C23H26N2O4/c1-28-17-9-10-19-20(14-24-13-18-8-5-11-29-18)22(23(26)27)25(21(19)12-17)15-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,18,24H,5,8,11,13-15H2,1H3,(H,26,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -3.94491  SlogP: 4.1978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566574  Sterimol/B1: 2.29473  Sterimol/B2: 3.31488  Sterimol/B3: 3.78183
  Sterimol/B4: 11.2047  Sterimol/L: 17.9567 
 
 Surface and Volume Properties
  Accessible surface: 685.484  Positive charged surface: 481.822  Negative charged surface: 198.534  Volume: 387.375
  Hydrophobic surface: 571.114  Hydrophilic surface: 114.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.