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IBS-ZINC04657408

 MMsINC code: MMs01887923
Type: Neutral
Formula: C22H25NO2
SMILES:   O(Cc1ccccc1)c1ccc2c(cccc2)c1CNC(CO)(C)C
InChI:   InChI=1/C22H25NO2/c1-22(2,16-24)23-14-20-19-11-7-6-10-18(19)12-13-21(20)25-15-17-8-4-3-5-9-17/h3-13,23-24H,14-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.447 g/mol  logS: -5.27342  SlogP: 4.8121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104676  Sterimol/B1: 2.85625  Sterimol/B2: 3.6258  Sterimol/B3: 4.45418
  Sterimol/B4: 9.29588  Sterimol/L: 16.103 
 
 Surface and Volume Properties
  Accessible surface: 614.532  Positive charged surface: 383.997  Negative charged surface: 219.554  Volume: 348.5
  Hydrophobic surface: 521.164  Hydrophilic surface: 93.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01887924
IBS-ZINC04657408