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PUBCHEM-ZINC06503552

 MMsINC code: MMs03772734
Type: Neutral
Formula: C24H30N4O2
SMILES:   Oc1nc(nc2c1cccc2)CN(CC(=O)Nc1c(cccc1C(C)C)C(C)C)C
InChI:   InChI=1/C24H30N4O2/c1-15(2)17-10-8-11-18(16(3)4)23(17)27-22(29)14-28(5)13-21-25-20-12-7-6-9-19(20)24(30)26-21/h6-12,15-16H,13-14H2,1-5H3,(H,27,29)(H,25,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.53 g/mol  logS: -6.16525  SlogP: 4.9191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714854  Sterimol/B1: 2.88413  Sterimol/B2: 3.2491  Sterimol/B3: 4.57317
  Sterimol/B4: 7.7772  Sterimol/L: 18.4511 
 
 Surface and Volume Properties
  Accessible surface: 712.621  Positive charged surface: 483.336  Negative charged surface: 224.924  Volume: 411.625
  Hydrophobic surface: 527.101  Hydrophilic surface: 185.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.