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ASINEX-ZINC01350525

 MMsINC code: MMs00242768
Type: Neutral
Formula: C23H23N3O
SMILES:   O=C(NCCc1ccccc1)c1ccc(nc1)Nc1cc2CCCc2cc1
InChI:   InChI=1/C23H23N3O/c27-23(24-14-13-17-5-2-1-3-6-17)20-10-12-22(25-16-20)26-21-11-9-18-7-4-8-19(18)15-21/h1-3,5-6,9-12,15-16H,4,7-8,13-14H2,(H,24,27)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.457 g/mol  logS: -5.39484  SlogP: 4.28631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301148  Sterimol/B1: 3.50486  Sterimol/B2: 3.61307  Sterimol/B3: 3.66055
  Sterimol/B4: 6.99514  Sterimol/L: 21.4761 
 
 Surface and Volume Properties
  Accessible surface: 674.512  Positive charged surface: 436.404  Negative charged surface: 238.107  Volume: 364
  Hydrophobic surface: 599.853  Hydrophilic surface: 74.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.