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CHEMDIV-ZINC06724990

 MMsINC code: MMs01002060
Type: Neutral
Formula: C22H24N4O2
SMILES:   o1nc(c2CCc3n(nc(c3-c12)C)-c1ccccc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C22H24N4O2/c1-14-19-18(26(24-14)16-10-6-3-7-11-16)13-12-17-20(25-28-21(17)19)22(27)23-15-8-4-2-5-9-15/h3,6-7,10-11,15H,2,4-5,8-9,12-13H2,1H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -5.03572  SlogP: 3.99676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353393  Sterimol/B1: 1.98886  Sterimol/B2: 3.662  Sterimol/B3: 3.66365
  Sterimol/B4: 8.87726  Sterimol/L: 19.5717 
 
 Surface and Volume Properties
  Accessible surface: 655.784  Positive charged surface: 434.198  Negative charged surface: 221.586  Volume: 363.125
  Hydrophobic surface: 570.536  Hydrophilic surface: 85.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.