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IBS-ZINC05345309

 MMsINC code: MMs01941125
Type: Neutral
Formula: C20H18N2O2
SMILES:   Oc1ccc(\N=C/2\c3c4N(C\2=O)C(C=C(c4ccc3)C)(C)C)cc1
InChI:   InChI=1/C20H18N2O2/c1-12-11-20(2,3)22-18-15(12)5-4-6-16(18)17(19(22)24)21-13-7-9-14(23)10-8-13/h4-11,23H,1-3H3/b21-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.376 g/mol  logS: -5.10445  SlogP: 4.0551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781652  Sterimol/B1: 2.27242  Sterimol/B2: 3.40366  Sterimol/B3: 3.82235
  Sterimol/B4: 7.69864  Sterimol/L: 14.9099 
 
 Surface and Volume Properties
  Accessible surface: 541.832  Positive charged surface: 329.107  Negative charged surface: 212.725  Volume: 310
  Hydrophobic surface: 402.395  Hydrophilic surface: 139.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.