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COMGENEX-ZINC04753930

 MMsINC code: MMs01157926
Type: Neutral
Formula: C24H26N4O2
SMILES:   O=C1NC(=NC2=C1CN(CC2)C(=O)Nc1ccc(cc1C)C)Cc1ccccc1C
InChI:   InChI=1/C24H26N4O2/c1-15-8-9-20(17(3)12-15)26-24(30)28-11-10-21-19(14-28)23(29)27-22(25-21)13-18-7-5-4-6-16(18)2/h4-9,12H,10-11,13-14H2,1-3H3,(H,26,30)(H,25,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -5.67509  SlogP: 3.87453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710756  Sterimol/B1: 3.20413  Sterimol/B2: 3.94119  Sterimol/B3: 5.45996
  Sterimol/B4: 6.77362  Sterimol/L: 19.2168 
 
 Surface and Volume Properties
  Accessible surface: 695.369  Positive charged surface: 458.277  Negative charged surface: 237.092  Volume: 397.875
  Hydrophobic surface: 592.214  Hydrophilic surface: 103.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.