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NCID-ZINC04876809

 MMsINC code: MMs02411069
Type: Neutral
Formula: C24H20N4O6
SMILES:   O1C(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)CC1n1c2N=CNC(=O)c2nc1
InChI:   InChI=1/C24H20N4O6/c29-22-20-21(25-13-26-22)28(14-27-20)19-11-17(34-24(31)16-9-5-2-6-10-16)18(33-19)12-32-23(30)15-7-3-1-4-8-15/h1-10,13-14,17-19H,11-12H2,(H,25,26,29)/t17-,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.446 g/mol  logS: -5.77626  SlogP: 2.7519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978715  Sterimol/B1: 3.2168  Sterimol/B2: 4.76812  Sterimol/B3: 7.95883
  Sterimol/B4: 9.26636  Sterimol/L: 16.6648 
 
 Surface and Volume Properties
  Accessible surface: 764.725  Positive charged surface: 456.172  Negative charged surface: 308.553  Volume: 412.375
  Hydrophobic surface: 552.914  Hydrophilic surface: 211.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.