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ASINEX-ZINC01776894

 MMsINC code: MMs00256973
Type: Neutral
Formula: C20H24N4O
SMILES:   O(C)c1ccc(cc1)-c1nc(NCCCN(C)C)c2c(n1)cccc2
InChI:   InChI=1/C20H24N4O/c1-24(2)14-6-13-21-20-17-7-4-5-8-18(17)22-19(23-20)15-9-11-16(25-3)12-10-15/h4-5,7-12H,6,13-14H2,1-3H3,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.439 g/mol  logS: -5.07784  SlogP: 3.669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209102  Sterimol/B1: 2.3259  Sterimol/B2: 3.93751  Sterimol/B3: 5.93817
  Sterimol/B4: 9.05473  Sterimol/L: 16.3897 
 
 Surface and Volume Properties
  Accessible surface: 645.044  Positive charged surface: 473.818  Negative charged surface: 159.872  Volume: 345.5
  Hydrophobic surface: 588.07  Hydrophilic surface: 56.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00256974
ASINEX-ZINC01776894