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CHEMDIV-ZINC06945755

 MMsINC code: MMs01067494
Type: Neutral
Formula: C23H28N2O2
SMILES:   O(CCCCC)c1ccc(NC(=O)CCCc2c3c([nH]c2)cccc3)cc1
InChI:   InChI=1/C23H28N2O2/c1-2-3-6-16-27-20-14-12-19(13-15-20)25-23(26)11-7-8-18-17-24-22-10-5-4-9-21(18)22/h4-5,9-10,12-15,17,24H,2-3,6-8,11,16H2,1H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.489 g/mol  logS: -5.39973  SlogP: 5.69827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335026  Sterimol/B1: 3.38171  Sterimol/B2: 4.19995  Sterimol/B3: 4.38046
  Sterimol/B4: 5.29505  Sterimol/L: 23.8268 
 
 Surface and Volume Properties
  Accessible surface: 723.831  Positive charged surface: 492.432  Negative charged surface: 227.376  Volume: 381.625
  Hydrophobic surface: 605.159  Hydrophilic surface: 118.672
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.