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CHEMDIV-ZINC02978303

 MMsINC code: MMs00900457
Type: Neutral
Formula: C23H21N3O3
SMILES:   O(CC)c1cc(ccc1O)C(Nc1ncccc1)c1ccc2c(nccc2)c1O
InChI:   InChI=1/C23H21N3O3/c1-2-29-19-14-16(9-11-18(19)27)21(26-20-7-3-4-12-24-20)17-10-8-15-6-5-13-25-22(15)23(17)28/h3-14,21,27-28H,2H2,1H3,(H,24,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -4.01249  SlogP: 4.7367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287878  Sterimol/B1: 2.56886  Sterimol/B2: 6.81699  Sterimol/B3: 7.26536
  Sterimol/B4: 7.51237  Sterimol/L: 13.7628 
 
 Surface and Volume Properties
  Accessible surface: 655.798  Positive charged surface: 436.745  Negative charged surface: 213.881  Volume: 369.875
  Hydrophobic surface: 502.373  Hydrophilic surface: 153.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.