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CHEMDIV-ZINC06738550

 MMsINC code: MMs01006845
Type: Neutral
Formula: C23H27N3O4
SMILES:   O1N=C(CC1C(=O)N1CCN(CC1)Cc1ccccc1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C23H27N3O4/c1-28-20-9-8-18(14-21(20)29-2)19-15-22(30-24-19)23(27)26-12-10-25(11-13-26)16-17-6-4-3-5-7-17/h3-9,14,22H,10-13,15-16H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -3.93007  SlogP: 2.8076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617114  Sterimol/B1: 2.03375  Sterimol/B2: 3.24661  Sterimol/B3: 4.90503
  Sterimol/B4: 8.62956  Sterimol/L: 18.8671 
 
 Surface and Volume Properties
  Accessible surface: 712.561  Positive charged surface: 514.062  Negative charged surface: 198.499  Volume: 398.25
  Hydrophobic surface: 611.116  Hydrophilic surface: 101.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01006846
CHEMDIV-ZINC06738550