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IBS-ZINC02251136

 MMsINC code: MMs01815391
Type: Neutral
Formula: C23H24N6O
SMILES:   O=C(NCC(C)C)c1c2nc3c(nc2n(\N=C\c2ccc(cc2)C)c1N)cccc3
InChI:   InChI=1/C23H24N6O/c1-14(2)12-25-23(30)19-20-22(28-18-7-5-4-6-17(18)27-20)29(21(19)24)26-13-16-10-8-15(3)9-11-16/h4-11,13-14H,12,24H2,1-3H3,(H,25,30)/b26-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.486 g/mol  logS: -5.93649  SlogP: 3.74312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624842  Sterimol/B1: 3.67381  Sterimol/B2: 3.68604  Sterimol/B3: 4.62885
  Sterimol/B4: 10.2335  Sterimol/L: 19.1714 
 
 Surface and Volume Properties
  Accessible surface: 737.166  Positive charged surface: 454.984  Negative charged surface: 282.183  Volume: 393.5
  Hydrophobic surface: 555.155  Hydrophilic surface: 182.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.