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CHEMBRIDGE-ZINC04657417

 MMsINC code: MMs00774731
Type: Neutral
Formula: C22H23NO
SMILES:   O(CC)c1ccc(cc1)CNC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H23NO/c1-2-24-21-15-13-18(14-16-21)17-23-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16,22-23H,2,17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.432 g/mol  logS: -5.03877  SlogP: 5.3264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10068  Sterimol/B1: 3.58071  Sterimol/B2: 4.72322  Sterimol/B3: 5.09559
  Sterimol/B4: 6.43692  Sterimol/L: 16.8299 
 
 Surface and Volume Properties
  Accessible surface: 624.555  Positive charged surface: 385.881  Negative charged surface: 238.674  Volume: 339.375
  Hydrophobic surface: 581.036  Hydrophilic surface: 43.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00774732
CHEMBRIDGE-ZINC04657417