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CHEMBLOCK-ZINC04690053

 MMsINC code: MMs00569710
Type: Neutral
Formula: C23H21N3O3
SMILES:   O1c2c(cc(OC)cc2)C2N(N=C(C2)c2ccc(OC)cc2)C1c1ccncc1
InChI:   InChI=1/C23H21N3O3/c1-27-17-5-3-15(4-6-17)20-14-21-19-13-18(28-2)7-8-22(19)29-23(26(21)25-20)16-9-11-24-12-10-16/h3-13,21,23H,14H2,1-2H3/t21-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -4.04656  SlogP: 4.5321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576781  Sterimol/B1: 2.91601  Sterimol/B2: 4.44259  Sterimol/B3: 4.45054
  Sterimol/B4: 10.467  Sterimol/L: 17.1986 
 
 Surface and Volume Properties
  Accessible surface: 653.646  Positive charged surface: 472.389  Negative charged surface: 181.257  Volume: 370.75
  Hydrophobic surface: 595.829  Hydrophilic surface: 57.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.