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IFLAB-ZINC04583882

 MMsINC code: MMs02061724
Type: Neutral
Formula: C23H28N2O4
SMILES:   O1C=C(OCC(=O)NC2CCCCC2)C(=O)C=C1CN1CCc2c(C1)cccc2
InChI:   InChI=1/C23H28N2O4/c26-21-12-20(14-25-11-10-17-6-4-5-7-18(17)13-25)28-15-22(21)29-16-23(27)24-19-8-2-1-3-9-19/h4-7,12,15,19H,1-3,8-11,13-14,16H2,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.487 g/mol  logS: -4.83552  SlogP: 3.10117  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0231363  Sterimol/B1: 2.64138  Sterimol/B2: 2.88355  Sterimol/B3: 3.85614
  Sterimol/B4: 9.0185  Sterimol/L: 20.6161 
 
 Surface and Volume Properties
  Accessible surface: 713.157  Positive charged surface: 482.082  Negative charged surface: 231.075  Volume: 387.875
  Hydrophobic surface: 602.956  Hydrophilic surface: 110.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02061725
IFLAB-ZINC04583882