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IBS-ZINC05207199

 MMsINC code: MMs01930361
Type: Neutral
Formula: C21H24N6O3
SMILES:   O=C1N2C(=Nc3n(CCCOC)c(cc13)C(=O)NCCCn1ccnc1)C=CC=C2
InChI:   InChI=1/C21H24N6O3/c1-30-13-5-11-26-17(20(28)23-7-4-9-25-12-8-22-15-25)14-16-19(26)24-18-6-2-3-10-27(18)21(16)29/h2-3,6,8,10,12,14-15H,4-5,7,9,11,13H2,1H3,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.462 g/mol  logS: -2.79898  SlogP: 2.6433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340241  Sterimol/B1: 2.03151  Sterimol/B2: 2.69347  Sterimol/B3: 4.18923
  Sterimol/B4: 12.6824  Sterimol/L: 19.9259 
 
 Surface and Volume Properties
  Accessible surface: 721.221  Positive charged surface: 514.529  Negative charged surface: 206.691  Volume: 387.75
  Hydrophobic surface: 587.014  Hydrophilic surface: 134.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.