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COMGENEX-ZINC04515730

MMsINC code: MMs01144410

Type: Neutral
Formula: C21H22N4O2
SMILES:   o1nc(nc1C1CCN(CC1)C(=O)Nc1ccccc1)-c1cc(ccc1)C
InChI:   InChI=1/C21H22N4O2/c1-15-6-5-7-17(14-15)19-23-20(27-24-19)16-10-12-25(13-11-16)21(26)22-18-8-3-2-4-9-18/h2-9,14,16H,10-13H2,1H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.2615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.433 g/mol  logS: -5.85128  SlogP: 4.45652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325874  Sterimol/B1: 2.46829  Sterimol/B2: 2.51298  Sterimol/B3: 4.24414
  Sterimol/B4: 6.16792  Sterimol/L: 21.715 
 
 Surface and Volume Properties
  Accessible surface: 653.064  Positive charged surface: 403.625  Negative charged surface: 249.439  Volume: 350.75
  Hydrophobic surface: 575.208  Hydrophilic surface: 77.856
 
 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.