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CHEMBRIDGE-ZINC04820168

 MMsINC code: MMs00792357
Type: Ionized
Formula: C23H27N2O4+
SMILES:   O(C)c1cc(ccc1)C\1N(CC[NH+](C)C)C(=O)C(=O)/C/1=C(\O)/c1ccc(cc
1)C
InChI:   InChI=1/C23H26N2O4/c1-15-8-10-16(11-9-15)21(26)19-20(17-6-5-7-18(14-17)29-4)25(13-12-24(2)3)23(28)22(19)27/h5-11,14,20,26H,12-13H2,1-4H3/p+1/b21-19+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.479 g/mol  logS: -4.2604  SlogP: 1.66532  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0934771  Sterimol/B1: 3.81528  Sterimol/B2: 4.33832  Sterimol/B3: 5.31074
  Sterimol/B4: 8.3856  Sterimol/L: 17.5636 
 
 Surface and Volume Properties
  Accessible surface: 694.261  Positive charged surface: 493.373  Negative charged surface: 200.888  Volume: 397
  Hydrophobic surface: 532.546  Hydrophilic surface: 161.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00792350
CHEMBRIDGE-ZINC04820168