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CHEMDIV-ZINC03063576

 MMsINC code: MMs00909427
Type: Neutral
Formula: C19H22N4O2
SMILES:   O1CCN(CC1)C=1n2nc(C)c(c2N=C(C=1)C)-c1ccccc1OC
InChI:   InChI=1/C19H22N4O2/c1-13-12-17(22-8-10-25-11-9-22)23-19(20-13)18(14(2)21-23)15-6-4-5-7-16(15)24-3/h4-7,12H,8-11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.411 g/mol  logS: -4.24488  SlogP: 3.10372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14753  Sterimol/B1: 1.97506  Sterimol/B2: 4.3042  Sterimol/B3: 5.22569
  Sterimol/B4: 9.28347  Sterimol/L: 15.9838 
 
 Surface and Volume Properties
  Accessible surface: 601.998  Positive charged surface: 454.584  Negative charged surface: 147.414  Volume: 333
  Hydrophobic surface: 555.215  Hydrophilic surface: 46.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.