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ASINEX-ZINC00264475

 MMsINC code: MMs00102621
Type: Neutral
Formula: C22H22N2O
SMILES:   O=C(Nc1cc(ccc1C)C)c1c2CCCCc2nc2c1cccc2
InChI:   InChI=1/C22H22N2O/c1-14-11-12-15(2)20(13-14)24-22(25)21-16-7-3-5-9-18(16)23-19-10-6-4-8-17(19)21/h3,5,7,9,11-13H,4,6,8,10H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.431 g/mol  logS: -5.66661  SlogP: 4.98268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138909  Sterimol/B1: 2.39412  Sterimol/B2: 4.07855  Sterimol/B3: 6.52681
  Sterimol/B4: 7.92311  Sterimol/L: 14.3062 
 
 Surface and Volume Properties
  Accessible surface: 588.855  Positive charged surface: 368.197  Negative charged surface: 216.563  Volume: 336
  Hydrophobic surface: 549.293  Hydrophilic surface: 39.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.