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PUBCHEM-ZINC05795154

 MMsINC code: MMs03389561
Type: Neutral
Formula: C22H24N3O5+
SMILES:   O(C)c1c(OC)cc(cc1OC)C1[n+]2c3c([nH]c2NC(=C)C1C(OC)=O)cccc3
InChI:   InChI=1/C22H23N3O5/c1-12-18(21(26)30-5)19(13-10-16(27-2)20(29-4)17(11-13)28-3)25-15-9-7-6-8-14(15)24-22(25)23-12/h6-11,18-19H,1H2,2-5H3,(H,23,24)/p+1/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.45 g/mol  logS: -4.86671  SlogP: 2.8945  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.429927  Sterimol/B1: 2.13401  Sterimol/B2: 6.06837  Sterimol/B3: 6.4047
  Sterimol/B4: 8.42903  Sterimol/L: 15.2204 
 
 Surface and Volume Properties
  Accessible surface: 658.987  Positive charged surface: 520.878  Negative charged surface: 138.108  Volume: 384.625
  Hydrophobic surface: 530.827  Hydrophilic surface: 128.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.