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IBS-ZINC02396054

 MMsINC code: MMs01850336
Type: Neutral
Formula: C24H26N6O3
SMILES:   Oc1ccccc1\C=N\n1c2nc3c(nc2c(C(=O)NCCCOC(C)C)c1N)cccc3
InChI:   InChI=1/C24H26N6O3/c1-15(2)33-13-7-12-26-24(32)20-21-23(29-18-10-5-4-9-17(18)28-21)30(22(20)25)27-14-16-8-3-6-11-19(16)31/h3-6,8-11,14-15,31H,7,12-13,25H2,1-2H3,(H,26,32)/b27-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.511 g/mol  logS: -5.3687  SlogP: 3.2994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540143  Sterimol/B1: 2.90348  Sterimol/B2: 3.59196  Sterimol/B3: 5.87396
  Sterimol/B4: 10.7827  Sterimol/L: 20.9819 
 
 Surface and Volume Properties
  Accessible surface: 797.354  Positive charged surface: 518.961  Negative charged surface: 278.393  Volume: 429.375
  Hydrophobic surface: 572.628  Hydrophilic surface: 224.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.