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NCID-ZINC01591245

 MMsINC code: MMs02245979
Type: Ionized
Formula: C22H27N2O3+
SMILES:   O1CC2(C\3CC4[NH+](C/C/3=C\C)CCC23C14N(c1c3cccc1)C)C(OC)=O
InChI:   InChI=1/C22H26N2O3/c1-4-14-12-24-10-9-21-15-7-5-6-8-17(15)23(2)22(21)18(24)11-16(14)20(21,13-27-22)19(25)26-3/h4-8,16,18H,9-13H2,1-3H3/p+1/b14-4+/t16-,18-,20-,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.469 g/mol  logS: -2.94819  SlogP: 0.8971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269107  Sterimol/B1: 3.15233  Sterimol/B2: 4.80974  Sterimol/B3: 5.92324
  Sterimol/B4: 5.99603  Sterimol/L: 14.0283 
 
 Surface and Volume Properties
  Accessible surface: 549.641  Positive charged surface: 418.694  Negative charged surface: 130.947  Volume: 359.75
  Hydrophobic surface: 484.252  Hydrophilic surface: 65.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs02245978
NCID-ZINC01591245