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CHEMBLOCK-ZINC04455946

 MMsINC code: MMs00551688
Type: Neutral
Formula: C22H24N2O3
SMILES:   Oc1cc2c(n(c(CN3CCCC3)c2C(OCC)=O)-c2ccccc2)cc1
InChI:   InChI=1/C22H24N2O3/c1-2-27-22(26)21-18-14-17(25)10-11-19(18)24(16-8-4-3-5-9-16)20(21)15-23-12-6-7-13-23/h3-5,8-11,14,25H,2,6-7,12-13,15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -4.31639  SlogP: 4.375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162958  Sterimol/B1: 3.40702  Sterimol/B2: 4.65414  Sterimol/B3: 4.84623
  Sterimol/B4: 9.02749  Sterimol/L: 15.1477 
 
 Surface and Volume Properties
  Accessible surface: 626.723  Positive charged surface: 413.342  Negative charged surface: 207.629  Volume: 362.75
  Hydrophobic surface: 513.853  Hydrophilic surface: 112.87
 
 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


MMs00551689
CHEMBLOCK-ZINC04455946