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CHEMBRIDGE-ZINC01773711

 MMsINC code: MMs00696303
Type: Neutral
Formula: C21H27NO2
SMILES:   O(CCCC(=O)Nc1ccc(cc1)CCCC)c1cc(ccc1)C
InChI:   InChI=1/C21H27NO2/c1-3-4-8-18-11-13-19(14-12-18)22-21(23)10-6-15-24-20-9-5-7-17(2)16-20/h5,7,9,11-14,16H,3-4,6,8,10,15H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.452 g/mol  logS: -6.00888  SlogP: 5.13529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175412  Sterimol/B1: 2.30312  Sterimol/B2: 3.3422  Sterimol/B3: 4.62749
  Sterimol/B4: 5.01721  Sterimol/L: 23.7195 
 
 Surface and Volume Properties
  Accessible surface: 676.072  Positive charged surface: 459.625  Negative charged surface: 216.447  Volume: 347.875
  Hydrophobic surface: 602.402  Hydrophilic surface: 73.67
 
 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.