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CHEMBLOCK-ZINC03092227

 MMsINC code: MMs00536222
Type: Neutral
Formula: C23H31NO2
SMILES:   O(CCNC(=O)c1ccc(cc1)C(C)(C)C)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C23H31NO2/c1-16(2)20-12-7-17(3)15-21(20)26-14-13-24-22(25)18-8-10-19(11-9-18)23(4,5)6/h7-12,15-16H,13-14H2,1-6H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.506 g/mol  logS: -7.06014  SlogP: 5.22472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100573  Sterimol/B1: 2.27959  Sterimol/B2: 3.79  Sterimol/B3: 6.57702
  Sterimol/B4: 6.73192  Sterimol/L: 17.9743 
 
 Surface and Volume Properties
  Accessible surface: 689.026  Positive charged surface: 456.258  Negative charged surface: 232.768  Volume: 382.125
  Hydrophobic surface: 559.467  Hydrophilic surface: 129.559
 
 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.