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IBS-ZINC00531575

 MMsINC code: MMs01747959
Type: Neutral
Formula: C20H24N4O
SMILES:   Oc1ccccc1-c1nc(NCCN(CC)CC)c2c(n1)cccc2
InChI:   InChI=1/C20H24N4O/c1-3-24(4-2)14-13-21-19-15-9-5-7-11-17(15)22-20(23-19)16-10-6-8-12-18(16)25/h5-12,25H,3-4,13-14H2,1-2H3,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.439 g/mol  logS: -5.11816  SlogP: 3.7561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522183  Sterimol/B1: 2.50483  Sterimol/B2: 4.59977  Sterimol/B3: 4.95409
  Sterimol/B4: 9.35862  Sterimol/L: 14.9937 
 
 Surface and Volume Properties
  Accessible surface: 628.585  Positive charged surface: 414.851  Negative charged surface: 202.536  Volume: 343.75
  Hydrophobic surface: 506.147  Hydrophilic surface: 122.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01747960
IBS-ZINC00531575