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IBS-ZINC05516059

 MMsINC code: MMs01954399
Type: Neutral
Formula: C22H24N2O2
SMILES:   O1c2c(C(=CC1=O)CN1CCN(CC1)c1ccccc1)c(cc(c2)C)C
InChI:   InChI=1/C22H24N2O2/c1-16-12-17(2)22-18(14-21(25)26-20(22)13-16)15-23-8-10-24(11-9-23)19-6-4-3-5-7-19/h3-7,12-14H,8-11,15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=260.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -5.49691  SlogP: 3.42804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16194  Sterimol/B1: 2.21826  Sterimol/B2: 3.89533  Sterimol/B3: 4.62837
  Sterimol/B4: 8.76317  Sterimol/L: 15.1287 
 
 Surface and Volume Properties
  Accessible surface: 584.063  Positive charged surface: 374.025  Negative charged surface: 210.038  Volume: 345.75
  Hydrophobic surface: 500.294  Hydrophilic surface: 83.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01954400
IBS-ZINC05516059