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PUBCHEM-ZINC05746600

 MMsINC code: MMs03369148
Type: Neutral
Formula: C24H23N3O2
SMILES:   O(C)c1ccc(cc1)\C=C\C(n1nnc2c1cccc2)C(O)c1ccc(cc1)C
InChI:   InChI=1/C24H23N3O2/c1-17-7-12-19(13-8-17)24(28)23(16-11-18-9-14-20(29-2)15-10-18)27-22-6-4-3-5-21(22)25-26-27/h3-16,23-24,28H,1-2H3/b16-11+/t23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.467 g/mol  logS: -5.41405  SlogP: 4.92742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099702  Sterimol/B1: 2.68451  Sterimol/B2: 4.20785  Sterimol/B3: 4.27947
  Sterimol/B4: 8.15579  Sterimol/L: 19.2032 
 
 Surface and Volume Properties
  Accessible surface: 673.998  Positive charged surface: 396.508  Negative charged surface: 277.49  Volume: 383.625
  Hydrophobic surface: 592.149  Hydrophilic surface: 81.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.