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AURORAFEINCHEMIE-ZINC01319141

 MMsINC code: MMs00448302
Type: Neutral
Formula: C22H25N2O2+
SMILES:   O1C2CC(=O)N3C4C5(C6[N+](CC(C(C24)C6)=CC1)(CC5)C)c1c3cccc1
InChI:   InChI=1/C22H25N2O2/c1-24-8-7-22-15-4-2-3-5-16(15)23-19(25)11-17-20(21(22)23)14(10-18(22)24)13(12-24)6-9-26-17/h2-6,14,17-18,20-21H,7-12H2,1H3/q+1/t14-,17-,18-,20-,21-,22+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.454 g/mol  logS: -2.702  SlogP: 2.2371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211798  Sterimol/B1: 2.07304  Sterimol/B2: 3.33809  Sterimol/B3: 4.57059
  Sterimol/B4: 9.51435  Sterimol/L: 13.0619 
 
 Surface and Volume Properties
  Accessible surface: 508.84  Positive charged surface: 377.64  Negative charged surface: 131.2  Volume: 329.625
  Hydrophobic surface: 409.023  Hydrophilic surface: 99.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 7
 
 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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Ions/Tautomers related molecules: no related molecules available.