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ANALYTICONDISCOVERY-ZINC04260971

 MMsINC code: MMs00034922
Type: Neutral
Formula: C27H25N5O4
SMILES:   O1C2C(OCC2n2nnc(c2)-c2ccccc2)C(NC(=O)Nc2ccc(Oc3ccccc3)cc2)C1
InChI:   InChI=1/C27H25N5O4/c33-27(28-19-11-13-21(14-12-19)36-20-9-5-2-6-10-20)29-23-16-34-26-24(17-35-25(23)26)32-15-22(30-31-32)18-7-3-1-4-8-18/h1-15,23-26H,16-17H2,(H2,28,29,33)/t23-,24-,25+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.528 g/mol  logS: -5.83369  SlogP: 4.3619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326834  Sterimol/B1: 2.32913  Sterimol/B2: 3.15877  Sterimol/B3: 4.73972
  Sterimol/B4: 8.15951  Sterimol/L: 24.4453 
 
 Surface and Volume Properties
  Accessible surface: 809.004  Positive charged surface: 485.077  Negative charged surface: 323.927  Volume: 452.375
  Hydrophobic surface: 670.225  Hydrophilic surface: 138.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.