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IBS-ZINC02438686

 MMsINC code: MMs01864536
Type: Neutral
Formula: C22H24N4O3
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(NCc4occc4)c3oc1nc2C(C)C
InChI:   InChI=1/C22H24N4O3/c1-12(2)17-15-10-28-22(3,4)8-14(15)16-18-19(29-21(16)26-17)20(25-11-24-18)23-9-13-6-5-7-27-13/h5-7,11-12H,8-10H2,1-4H3,(H,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.459 g/mol  logS: -6.35352  SlogP: 5.48357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508481  Sterimol/B1: 2.38275  Sterimol/B2: 2.5301  Sterimol/B3: 4.90572
  Sterimol/B4: 9.63626  Sterimol/L: 17.5033 
 
 Surface and Volume Properties
  Accessible surface: 669.869  Positive charged surface: 459.487  Negative charged surface: 204.573  Volume: 372.5
  Hydrophobic surface: 447.89  Hydrophilic surface: 221.979
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.