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CHEMDIV-ZINC06772888

 MMsINC code: MMs01020511
Type: Neutral
Formula: C22H22N4O2
SMILES:   o1cccc1CCNC(=O)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)C
InChI:   InChI=1/C22H22N4O2/c1-14-6-8-17(9-7-14)26-21-20(16(3)25-26)19(13-15(2)24-21)22(27)23-11-10-18-5-4-12-28-18/h4-9,12-13H,10-11H2,1-3H3,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -6.19216  SlogP: 3.91123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235468  Sterimol/B1: 2.93912  Sterimol/B2: 3.8325  Sterimol/B3: 4.83167
  Sterimol/B4: 6.23992  Sterimol/L: 21.4129 
 
 Surface and Volume Properties
  Accessible surface: 679.905  Positive charged surface: 411.136  Negative charged surface: 263.071  Volume: 366.125
  Hydrophobic surface: 625.664  Hydrophilic surface: 54.241
 
 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.