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ASINEX-ZINC04041597

 MMsINC code: MMs00298016
Type: Neutral
Formula: C20H23N3O
SMILES:   O1CCN(CC1)CCCNc1c2c(nc3c1cccc3)cccc2
InChI:   InChI=1/C20H23N3O/c1-3-8-18-16(6-1)20(17-7-2-4-9-19(17)22-18)21-10-5-11-23-12-14-24-15-13-23/h1-4,6-9H,5,10-15H2,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.424 g/mol  logS: -4.0077  SlogP: 3.5222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530476  Sterimol/B1: 2.43567  Sterimol/B2: 3.25128  Sterimol/B3: 3.5008
  Sterimol/B4: 9.62389  Sterimol/L: 15.9227 
 
 Surface and Volume Properties
  Accessible surface: 591.42  Positive charged surface: 422.577  Negative charged surface: 160.887  Volume: 326.625
  Hydrophobic surface: 534.364  Hydrophilic surface: 57.056
 
 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


MMs00298017
ASINEX-ZINC04041597