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NCID-ZINC04489095

 MMsINC code: MMs02388769
Type: Neutral
Formula: C23H17N5O4
SMILES:   O=C1N(CNc2nc(NCN3C(=O)c4c(cccc4)C3=O)ccc2)C(=O)c2c1cccc2
InChI:   InChI=1/C23H17N5O4/c29-20-14-6-1-2-7-15(14)21(30)27(20)12-24-18-10-5-11-19(26-18)25-13-28-22(31)16-8-3-4-9-17(16)23(28)32/h1-11H,12-13H2,(H2,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.42 g/mol  logS: -4.44156  SlogP: 2.4128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623712  Sterimol/B1: 3.48712  Sterimol/B2: 3.64568  Sterimol/B3: 4.73742
  Sterimol/B4: 5.48773  Sterimol/L: 21.1669 
 
 Surface and Volume Properties
  Accessible surface: 678.214  Positive charged surface: 394.179  Negative charged surface: 284.034  Volume: 378.875
  Hydrophobic surface: 448.013  Hydrophilic surface: 230.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.