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PUBCHEM-ZINC05502545

 MMsINC code: MMs03289571
Type: Neutral
Formula: C19H22N4O2
SMILES:   O(C)c1cc(ccc1)-c1[nH]c2c(n1)c(ccc2)C(=O)NCCN(C)C
InChI:   InChI=1/C19H22N4O2/c1-23(2)11-10-20-19(24)15-8-5-9-16-17(15)22-18(21-16)13-6-4-7-14(12-13)25-3/h4-9,12H,10-11H2,1-3H3,(H,20,24)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.411 g/mol  logS: -4.58464  SlogP: 2.5299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012953  Sterimol/B1: 2.3395  Sterimol/B2: 3.89673  Sterimol/B3: 3.91109
  Sterimol/B4: 9.01597  Sterimol/L: 18.2248 
 
 Surface and Volume Properties
  Accessible surface: 635.698  Positive charged surface: 470.924  Negative charged surface: 164.773  Volume: 335.5
  Hydrophobic surface: 555.181  Hydrophilic surface: 80.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03289572
PUBCHEM-ZINC05502545