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CHEMDIV-ZINC05182649

 MMsINC code: MMs00994213
Type: Ionized
Formula: C23H27N2O4+
SMILES:   o1c2c(c(C(=O)Nc3ccc(cc3C)C)c1C)c(C[NH+]1CCOCC1)c(O)cc2
InChI:   InChI=1/C23H26N2O4/c1-14-4-5-18(15(2)12-14)24-23(27)21-16(3)29-20-7-6-19(26)17(22(20)21)13-25-8-10-28-11-9-25/h4-7,12,26H,8-11,13H2,1-3H3,(H,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.479 g/mol  logS: -5.52457  SlogP: 2.99746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945478  Sterimol/B1: 3.32366  Sterimol/B2: 4.08633  Sterimol/B3: 4.78
  Sterimol/B4: 7.52279  Sterimol/L: 16.2757 
 
 Surface and Volume Properties
  Accessible surface: 638.877  Positive charged surface: 439.92  Negative charged surface: 196.099  Volume: 388.5
  Hydrophobic surface: 554.484  Hydrophilic surface: 84.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00994212
CHEMDIV-ZINC05182649