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CHEMDIV-ZINC02465900

 MMsINC code: MMs00878246
Type: Neutral
Formula: C22H26N4O2
SMILES:   o1nc(c2CC(CCc12)C(C)(C)C)C(=O)Nc1n(nc(c1)C)-c1ccccc1
InChI:   InChI=1/C22H26N4O2/c1-14-12-19(26(24-14)16-8-6-5-7-9-16)23-21(27)20-17-13-15(22(2,3)4)10-11-18(17)28-25-20/h5-9,12,15H,10-11,13H2,1-4H3,(H,23,27)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.476 g/mol  logS: -6.08239  SlogP: 4.57196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336266  Sterimol/B1: 1.969  Sterimol/B2: 3.40452  Sterimol/B3: 3.55466
  Sterimol/B4: 9.62605  Sterimol/L: 18.0646 
 
 Surface and Volume Properties
  Accessible surface: 658.003  Positive charged surface: 395.778  Negative charged surface: 262.224  Volume: 372.25
  Hydrophobic surface: 540.672  Hydrophilic surface: 117.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.