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CHEMBRIDGE-ZINC02996769

 MMsINC code: MMs00748512
Type: Ionized
Formula: C23H34NO4+
SMILES:   O(CC(O)C[NH2+]CCc1cc(OC)c(OC)cc1)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C23H33NO4/c1-16(2)20-8-6-17(3)12-22(20)28-15-19(25)14-24-11-10-18-7-9-21(26-4)23(13-18)27-5/h6-9,12-13,16,19,24-25H,10-11,14-15H2,1-5H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.528 g/mol  logS: -4.57023  SlogP: 2.68139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570612  Sterimol/B1: 2.07149  Sterimol/B2: 4.05795  Sterimol/B3: 4.95525
  Sterimol/B4: 9.09832  Sterimol/L: 21.4411 
 
 Surface and Volume Properties
  Accessible surface: 765.425  Positive charged surface: 597.468  Negative charged surface: 167.956  Volume: 413.5
  Hydrophobic surface: 657.855  Hydrophilic surface: 107.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00748511
CHEMBRIDGE-ZINC02996769