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CHEMDIV-ZINC06744992

 MMsINC code: MMs01008806
Type: Neutral
Formula: C24H22N4O3
SMILES:   O(C)c1ccc(OC)cc1Nc1nc2c(cccc2)c(c1)C(=O)NCc1cccnc1
InChI:   InChI=1/C24H22N4O3/c1-30-17-9-10-22(31-2)21(12-17)28-23-13-19(18-7-3-4-8-20(18)27-23)24(29)26-15-16-6-5-11-25-14-16/h3-14H,15H2,1-2H3,(H,26,29)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -4.66165  SlogP: 4.587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487495  Sterimol/B1: 2.68674  Sterimol/B2: 4.9209  Sterimol/B3: 6.96562
  Sterimol/B4: 7.32769  Sterimol/L: 17.7953 
 
 Surface and Volume Properties
  Accessible surface: 704.467  Positive charged surface: 502.85  Negative charged surface: 197.177  Volume: 395.5
  Hydrophobic surface: 603.888  Hydrophilic surface: 100.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.