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IBS-ZINC02408485

 MMsINC code: MMs01854385
Type: Neutral
Formula: C26H21NO2
SMILES:   O=C1N(C(=O)CC12C1c3c(C(C2)c2c1cccc2)cccc3)c1ccc(cc1)C
InChI:   InChI=1/C26H21NO2/c1-16-10-12-17(13-11-16)27-23(28)15-26(25(27)29)14-22-18-6-2-4-8-20(18)24(26)21-9-5-3-7-19(21)22/h2-13,22,24H,14-15H2,1H3/t22-,24+,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.459 g/mol  logS: -6.17189  SlogP: 4.92582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121118  Sterimol/B1: 3.92284  Sterimol/B2: 3.97702  Sterimol/B3: 5.10106
  Sterimol/B4: 6.24006  Sterimol/L: 16.9042 
 
 Surface and Volume Properties
  Accessible surface: 619.26  Positive charged surface: 352.545  Negative charged surface: 266.715  Volume: 369.5
  Hydrophobic surface: 567.833  Hydrophilic surface: 51.427
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.