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PUBCHEM-ZINC05832619

MMsINC code: MMs03406258

Type: Neutral
Formula: C22H24N2O3
SMILES:   O(C(=O)C)C1C23C(=Nc4cc(OC)ccc24)C2N4C/C(/C(C1C4C3)C2)=C\C
InChI:   InChI=1/C22H24N2O3/c1-4-12-10-24-17-8-14(12)19-18(24)9-22(21(19)27-11(2)25)15-6-5-13(26-3)7-16(15)23-20(17)22/h4-7,14,17-19,21H,8-10H2,1-3H3/b12-4+/t14-,17-,18-,19+,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=265.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -3.80524  SlogP: 3.0033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846878  Sterimol/B1: 3.30219  Sterimol/B2: 4.28139  Sterimol/B3: 4.44262
  Sterimol/B4: 6.90139  Sterimol/L: 17.8481 
 
 Surface and Volume Properties
  Accessible surface: 595.379  Positive charged surface: 418.48  Negative charged surface: 176.898  Volume: 345.625
  Hydrophobic surface: 510.033  Hydrophilic surface: 85.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs03406259
PUBCHEM-ZINC05832619