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CHEMBRIDGE-ZINC00312243

 MMsINC code: MMs00606705
Type: Neutral
Formula: C22H27NO2
SMILES:   O(Cc1ccccc1)c1ccc(NC(=O)CCC2CCCCC2)cc1
InChI:   InChI=1/C22H27NO2/c24-22(16-11-18-7-3-1-4-8-18)23-20-12-14-21(15-13-20)25-17-19-9-5-2-6-10-19/h2,5-6,9-10,12-15,18H,1,3-4,7-8,11,16-17H2,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.463 g/mol  logS: -6.60366  SlogP: 5.831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250319  Sterimol/B1: 2.8992  Sterimol/B2: 3.50122  Sterimol/B3: 3.53968
  Sterimol/B4: 5.0687  Sterimol/L: 22.7191 
 
 Surface and Volume Properties
  Accessible surface: 660.734  Positive charged surface: 448.322  Negative charged surface: 212.412  Volume: 354.25
  Hydrophobic surface: 608.127  Hydrophilic surface: 52.607
 
 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: no related molecules available.