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PUBCHEM-ZINC05489947

 MMsINC code: MMs03284830
Type: Neutral
Formula: C24H19N5O2
SMILES:   O1c2c(C=3Nc4n(ncn4)C(C=3C1c1ccc(OC)cc1)c1cccnc1)cccc2
InChI:   InChI=1/C24H19N5O2/c1-30-17-10-8-15(9-11-17)23-20-21(18-6-2-3-7-19(18)31-23)28-24-26-14-27-29(24)22(20)16-5-4-12-25-13-16/h2-14,22-23H,1H3,(H,26,27,28)/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.449 g/mol  logS: -5.30055  SlogP: 4.4326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174963  Sterimol/B1: 2.81711  Sterimol/B2: 4.87246  Sterimol/B3: 4.91858
  Sterimol/B4: 8.583  Sterimol/L: 13.0288 
 
 Surface and Volume Properties
  Accessible surface: 599.738  Positive charged surface: 410.588  Negative charged surface: 189.15  Volume: 379.375
  Hydrophobic surface: 460.983  Hydrophilic surface: 138.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.