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CHEMDIV-ZINC06901009

 MMsINC code: MMs01059038
Type: Neutral
Formula: C24H24N4O3
SMILES:   O(C)c1c(cccc1OC)CNC(=O)CCc1ccc(-n2c3ncccc3nc2)cc1
InChI:   InChI=1/C24H24N4O3/c1-30-21-7-3-5-18(23(21)31-2)15-26-22(29)13-10-17-8-11-19(12-9-17)28-16-27-20-6-4-14-25-24(20)28/h3-9,11-12,14,16H,10,13,15H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.481 g/mol  logS: -5.45955  SlogP: 3.95307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505976  Sterimol/B1: 2.4792  Sterimol/B2: 4.17366  Sterimol/B3: 4.44733
  Sterimol/B4: 7.0259  Sterimol/L: 22.3413 
 
 Surface and Volume Properties
  Accessible surface: 729.353  Positive charged surface: 509.585  Negative charged surface: 219.768  Volume: 404.25
  Hydrophobic surface: 636.33  Hydrophilic surface: 93.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.