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PUBCHEM-ZINC05908747

 MMsINC code: MMs03440073
Type: Neutral
Formula: C23H24N3O4+
SMILES:   O(C)c1cc(ccc1OC)C1[n+]2c3c([nH]c2NC(=C)C1C(OCC=C)=O)cccc3
InChI:   InChI=1/C23H23N3O4/c1-5-12-30-22(27)20-14(2)24-23-25-16-8-6-7-9-17(16)26(23)21(20)15-10-11-18(28-3)19(13-15)29-4/h5-11,13,20-21H,1-2,12H2,3-4H3,(H,24,25)/p+1/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.462 g/mol  logS: -5.31256  SlogP: 3.4421  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.262921  Sterimol/B1: 2.27203  Sterimol/B2: 2.77875  Sterimol/B3: 7.30577
  Sterimol/B4: 10.2322  Sterimol/L: 17.1652 
 
 Surface and Volume Properties
  Accessible surface: 694.738  Positive charged surface: 487.154  Negative charged surface: 207.583  Volume: 389.25
  Hydrophobic surface: 503.238  Hydrophilic surface: 191.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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.