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CHEMDIV-ZINC06738014

 MMsINC code: MMs01006295
Type: Neutral
Formula: C22H24N4O3
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCOC)cc2N1CCN(CC1)C
InChI:   InChI=1/C22H24N4O3/c1-25-8-10-26(11-9-25)17-13-16(23-7-12-28-2)18-19-20(17)24-29-22(19)15-6-4-3-5-14(15)21(18)27/h3-6,13,23H,7-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=224.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.459 g/mol  logS: -4.61364  SlogP: 2.8493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518445  Sterimol/B1: 3.53335  Sterimol/B2: 3.64102  Sterimol/B3: 5.57215
  Sterimol/B4: 8.89639  Sterimol/L: 17.3729 
 
 Surface and Volume Properties
  Accessible surface: 660.336  Positive charged surface: 509.553  Negative charged surface: 145.494  Volume: 372.375
  Hydrophobic surface: 567.751  Hydrophilic surface: 92.585
 
 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


MMs01006296
CHEMDIV-ZINC06738014