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CHEMBRIDGE-ZINC04821117

 MMsINC code: MMs00793301
Type: Ionized
Formula: C23H23N2O4-
SMILES:   O=C(Nc1ccc(cc1)C(=O)N(CC)c1ccccc1)C1CC=CCC1C(=O)[O-]
InChI:   InChI=1/C23H24N2O4/c1-2-25(18-8-4-3-5-9-18)22(27)16-12-14-17(15-13-16)24-21(26)19-10-6-7-11-20(19)23(28)29/h3-9,12-15,19-20H,2,10-11H2,1H3,(H,24,26)(H,28,29)/p-1/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.447 g/mol  logS: -3.96593  SlogP: 2.6241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432284  Sterimol/B1: 2.52026  Sterimol/B2: 2.92238  Sterimol/B3: 4.44401
  Sterimol/B4: 6.44561  Sterimol/L: 20.8786 
 
 Surface and Volume Properties
  Accessible surface: 659.237  Positive charged surface: 385.525  Negative charged surface: 273.711  Volume: 378.125
  Hydrophobic surface: 494.497  Hydrophilic surface: 164.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00793300
CHEMBRIDGE-ZINC04821117