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CHEMDIV-ZINC04901084

 MMsINC code: MMs00962099
Type: Neutral
Formula: C24H24N4O3
SMILES:   O(C)c1ccccc1NC(=O)CCc1nc2cccnc2n1Cc1ccc(OC)cc1
InChI:   InChI=1/C24H24N4O3/c1-30-18-11-9-17(10-12-18)16-28-22(26-20-7-5-15-25-24(20)28)13-14-23(29)27-19-6-3-4-8-21(19)31-2/h3-12,15H,13-14,16H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.481 g/mol  logS: -5.29137  SlogP: 4.33447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042361  Sterimol/B1: 2.26585  Sterimol/B2: 2.98745  Sterimol/B3: 4.64279
  Sterimol/B4: 12.0497  Sterimol/L: 17.2014 
 
 Surface and Volume Properties
  Accessible surface: 728.525  Positive charged surface: 516.984  Negative charged surface: 211.541  Volume: 401.875
  Hydrophobic surface: 637.869  Hydrophilic surface: 90.656
 
 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.