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IFLAB-ZINC04339790

 MMsINC code: MMs02044019
Type: Ionized
Formula: C23H27N2O4+
SMILES:   O\1c2c(ccc(O)c2C[NH+]2CCN(CC2)C)C(=O)/C/1=C/c1ccc(OCC)cc1
InChI:   InChI=1/C23H26N2O4/c1-3-28-17-6-4-16(5-7-17)14-21-22(27)18-8-9-20(26)19(23(18)29-21)15-25-12-10-24(2)11-13-25/h4-9,14,26H,3,10-13,15H2,1-2H3/p+1/b21-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.479 g/mol  logS: -4.45792  SlogP: 2.0038  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0605701  Sterimol/B1: 2.95518  Sterimol/B2: 3.61532  Sterimol/B3: 4.20182
  Sterimol/B4: 10.0763  Sterimol/L: 18.055 
 
 Surface and Volume Properties
  Accessible surface: 700.974  Positive charged surface: 525.708  Negative charged surface: 175.266  Volume: 390.375
  Hydrophobic surface: 579.999  Hydrophilic surface: 120.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02044018
IFLAB-ZINC04339790