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CHEMBLOCK-ZINC03620686

 MMsINC code: MMs00538192
Type: Neutral
Formula: C19H26N4O
SMILES:   O(C)c1cc2c([nH]c(C)c2CCNCc2[nH]c(nc2C)CC)cc1
InChI:   InChI=1/C19H26N4O/c1-5-19-22-13(3)18(23-19)11-20-9-8-15-12(2)21-17-7-6-14(24-4)10-16(15)17/h6-7,10,20-21H,5,8-9,11H2,1-4H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.444 g/mol  logS: -2.87301  SlogP: 3.67748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035038  Sterimol/B1: 2.19831  Sterimol/B2: 4.35179  Sterimol/B3: 4.53384
  Sterimol/B4: 7.95371  Sterimol/L: 17.4787 
 
 Surface and Volume Properties
  Accessible surface: 646.001  Positive charged surface: 482.467  Negative charged surface: 158.749  Volume: 341.25
  Hydrophobic surface: 531.439  Hydrophilic surface: 114.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00538193
CHEMBLOCK-ZINC03620686