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CHEMBLOCK-ZINC01060645

 MMsINC code: MMs00511861
Type: Neutral
Formula: C22H26N2O2
SMILES:   O=C(NCC(=O)NC1CCCCC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H26N2O2/c25-20(24-19-14-8-3-9-15-19)16-23-22(26)21(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-2,4-7,10-13,19,21H,3,8-9,14-16H2,(H,23,26)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -4.87865  SlogP: 3.3836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777849  Sterimol/B1: 2.51701  Sterimol/B2: 3.48202  Sterimol/B3: 4.39372
  Sterimol/B4: 8.17101  Sterimol/L: 18.5581 
 
 Surface and Volume Properties
  Accessible surface: 659.652  Positive charged surface: 436.115  Negative charged surface: 223.537  Volume: 357.75
  Hydrophobic surface: 582.404  Hydrophilic surface: 77.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.