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IBS-ZINC05451474

MMsINC code: MMs01948227

Type: Neutral
Formula: C26H26N2O2
SMILES:   O=C1N(CC(=O)N(C1c1ccccc1)c1ccc(cc1C)C)c1c(cccc1C)C
InChI:   InChI=1/C26H26N2O2/c1-17-13-14-22(20(4)15-17)28-23(29)16-27(24-18(2)9-8-10-19(24)3)26(30)25(28)21-11-6-5-7-12-21/h5-15,25H,16H2,1-4H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=185.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.506 g/mol  logS: -6.24349  SlogP: 5.13688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105997  Sterimol/B1: 3.80602  Sterimol/B2: 4.17933  Sterimol/B3: 4.55328
  Sterimol/B4: 8.27539  Sterimol/L: 17.0026 
 
 Surface and Volume Properties
  Accessible surface: 645.946  Positive charged surface: 373.867  Negative charged surface: 272.079  Volume: 403.5
  Hydrophobic surface: 593.714  Hydrophilic surface: 52.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.