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CHEMDIV-ZINC04935690

 MMsINC code: MMs00970721
Type: Neutral
Formula: C23H24N4O3
SMILES:   o1cccc1CNC(=O)CCC=1C(=Nc2n(nc(c2)-c2ccccc2OC)C=1C)C
InChI:   InChI=1/C23H24N4O3/c1-15-18(10-11-23(28)24-14-17-7-6-12-30-17)16(2)27-22(25-15)13-20(26-27)19-8-4-5-9-21(19)29-3/h4-9,12-13H,10-11,14H2,1-3H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -5.12779  SlogP: 4.8517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541281  Sterimol/B1: 2.47802  Sterimol/B2: 3.83715  Sterimol/B3: 4.55797
  Sterimol/B4: 8.84048  Sterimol/L: 21.3272 
 
 Surface and Volume Properties
  Accessible surface: 716.299  Positive charged surface: 431.673  Negative charged surface: 284.626  Volume: 393.5
  Hydrophobic surface: 612.785  Hydrophilic surface: 103.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.