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CHEMSTAR-ZINC04523935

 MMsINC code: MMs01114536
Type: Neutral
Formula: C24H31N3O2
SMILES:   O=C(Nc1cc(ccc1C)C)CCC(=O)N\N=C(\CCCCC)/c1ccccc1
InChI:   InChI=1/C24H31N3O2/c1-4-5-7-12-21(20-10-8-6-9-11-20)26-27-24(29)16-15-23(28)25-22-17-18(2)13-14-19(22)3/h6,8-11,13-14,17H,4-5,7,12,15-16H2,1-3H3,(H,25,28)(H,27,29)/b26-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -6.2185  SlogP: 5.12294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322643  Sterimol/B1: 2.07794  Sterimol/B2: 2.77365  Sterimol/B3: 4.79337
  Sterimol/B4: 11.4876  Sterimol/L: 20.4411 
 
 Surface and Volume Properties
  Accessible surface: 776.826  Positive charged surface: 499.278  Negative charged surface: 277.547  Volume: 412.625
  Hydrophobic surface: 666.643  Hydrophilic surface: 110.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.