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NCID-ZINC05807613

 MMsINC code: MMs02497957
Type: Neutral
Formula: C19H22N4O
SMILES:   O=C(NCCN(CC)CC)c1c2nc3c(nc2ccc1)cccc3
InChI:   InChI=1/C19H22N4O/c1-3-23(4-2)13-12-20-19(24)14-8-7-11-17-18(14)22-16-10-6-5-9-15(16)21-17/h5-11H,3-4,12-13H2,1-2H3,(H,20,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.412 g/mol  logS: -3.198  SlogP: 2.8546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345847  Sterimol/B1: 2.65425  Sterimol/B2: 2.937  Sterimol/B3: 4.75746
  Sterimol/B4: 8.2636  Sterimol/L: 17.7014 
 
 Surface and Volume Properties
  Accessible surface: 610.936  Positive charged surface: 407.595  Negative charged surface: 203.341  Volume: 325.75
  Hydrophobic surface: 480.904  Hydrophilic surface: 130.032
 
 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


MMs02497958
NCID-ZINC05807613