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PUBCHEM-ZINC05957683

 MMsINC code: MMs03460415
Type: Neutral
Formula: C19H22N4O
SMILES:   O=C(NCCCN(C)C)c1c2nc3c(cccc3)c(N)c2ccc1
InChI:   InChI=1/C19H22N4O/c1-23(2)12-6-11-21-19(24)15-9-5-8-14-17(20)13-7-3-4-10-16(13)22-18(14)15/h3-5,7-10H,6,11-12H2,1-2H3,(H2,20,22)(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.412 g/mol  logS: -3.78677  SlogP: 2.6517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132711  Sterimol/B1: 2.43308  Sterimol/B2: 3.80126  Sterimol/B3: 4.66945
  Sterimol/B4: 6.73369  Sterimol/L: 18.8267 
 
 Surface and Volume Properties
  Accessible surface: 601.741  Positive charged surface: 430.4  Negative charged surface: 159.948  Volume: 323
  Hydrophobic surface: 496.874  Hydrophilic surface: 104.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03460416
PUBCHEM-ZINC05957683