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CHEMDIV-ZINC06782753

 MMsINC code: MMs01022621
Type: Neutral
Formula: C22H24N2O3
SMILES:   O1c2cc(ccc2OC1)CNC(=O)CCCc1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C22H24N2O3/c1-2-24-14-17(18-7-3-4-8-19(18)24)6-5-9-22(25)23-13-16-10-11-20-21(12-16)27-15-26-20/h3-4,7-8,10-12,14H,2,5-6,9,13,15H2,1H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -3.91029  SlogP: 4.56177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244032  Sterimol/B1: 2.15336  Sterimol/B2: 3.04967  Sterimol/B3: 3.81919
  Sterimol/B4: 7.8574  Sterimol/L: 20.9726 
 
 Surface and Volume Properties
  Accessible surface: 677.928  Positive charged surface: 457.706  Negative charged surface: 215.698  Volume: 365.25
  Hydrophobic surface: 537.98  Hydrophilic surface: 139.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.