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ASINEX-ZINC00264453

 MMsINC code: MMs00102604
Type: Neutral
Formula: C21H20N2O
SMILES:   O=C(Nc1cc(ccc1)C)c1c2CCCCc2nc2c1cccc2
InChI:   InChI=1/C21H20N2O/c1-14-7-6-8-15(13-14)22-21(24)20-16-9-2-4-11-18(16)23-19-12-5-3-10-17(19)20/h2,4,6-9,11,13H,3,5,10,12H2,1H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.404 g/mol  logS: -5.50614  SlogP: 4.67426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800241  Sterimol/B1: 2.51221  Sterimol/B2: 4.77628  Sterimol/B3: 5.0128
  Sterimol/B4: 7.43848  Sterimol/L: 14.8449 
 
 Surface and Volume Properties
  Accessible surface: 566.149  Positive charged surface: 351.438  Negative charged surface: 210.461  Volume: 317.25
  Hydrophobic surface: 519.582  Hydrophilic surface: 46.567
 
 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.