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ENAMINE-ZINC03330250

 MMsINC code: MMs01376207
Type: Neutral
Formula: C22H24N2O2
SMILES:   o1cccc1C(N1CCCCC1)CNC(=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H24N2O2/c25-22(19-11-10-17-7-2-3-8-18(17)15-19)23-16-20(21-9-6-14-26-21)24-12-4-1-5-13-24/h2-3,6-11,14-15,20H,1,4-5,12-13,16H2,(H,23,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -5.5804  SlogP: 4.4853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752427  Sterimol/B1: 3.5765  Sterimol/B2: 4.43611  Sterimol/B3: 4.91353
  Sterimol/B4: 5.17913  Sterimol/L: 17.6489 
 
 Surface and Volume Properties
  Accessible surface: 622.815  Positive charged surface: 380.685  Negative charged surface: 230.991  Volume: 349.75
  Hydrophobic surface: 585.125  Hydrophilic surface: 37.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01376208
ENAMINE-ZINC03330250