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PUBCHEM-ZINC04454210

 MMsINC code: MMs03121588
Type: Neutral
Formula: C19H22N4O2
SMILES:   O1c2cc(ccc2OC1)CNc1nc2c(n1CCN(C)C)cccc2
InChI:   InChI=1/C19H22N4O2/c1-22(2)9-10-23-16-6-4-3-5-15(16)21-19(23)20-12-14-7-8-17-18(11-14)25-13-24-17/h3-8,11H,9-10,12-13H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.411 g/mol  logS: -3.71768  SlogP: 3.4715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752824  Sterimol/B1: 2.49665  Sterimol/B2: 3.18343  Sterimol/B3: 4.20585
  Sterimol/B4: 10.0862  Sterimol/L: 17.0193 
 
 Surface and Volume Properties
  Accessible surface: 617.144  Positive charged surface: 452.384  Negative charged surface: 164.76  Volume: 334.25
  Hydrophobic surface: 523.486  Hydrophilic surface: 93.658
 
 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


MMs03121589
PUBCHEM-ZINC04454210