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CHEMBRIDGE-ZINC04670802

 MMsINC code: MMs00775593
Type: Neutral
Formula: C23H37N3O4
SMILES:   O1CCN(CC1)CCCNCc1cc(OC)c(OCC(=O)NC2CCCCC2)cc1
InChI:   InChI=1/C23H37N3O4/c1-28-22-16-19(17-24-10-5-11-26-12-14-29-15-13-26)8-9-21(22)30-18-23(27)25-20-6-3-2-4-7-20/h8-9,16,20,24H,2-7,10-15,17-18H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.566 g/mol  logS: -3.26099  SlogP: 2.6012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278781  Sterimol/B1: 2.12649  Sterimol/B2: 2.22729  Sterimol/B3: 5.81525
  Sterimol/B4: 9.55231  Sterimol/L: 25.3922 
 
 Surface and Volume Properties
  Accessible surface: 807.049  Positive charged surface: 671.629  Negative charged surface: 135.42  Volume: 428.875
  Hydrophobic surface: 709.768  Hydrophilic surface: 97.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00775594
CHEMBRIDGE-ZINC04670802