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ASINEX-ZINC04559696

 MMsINC code: MMs00352338
Type: Neutral
Formula: C22H29N2O2+
SMILES:   O=C1N(CC[N+](Cc2ccc(cc2C)C)(C)C)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C22H29N2O2/c1-14-5-6-18(15(2)11-14)13-24(3,4)10-9-23-21(25)19-16-7-8-17(12-16)20(19)22(23)26/h5-8,11,16-17,19-20H,9-10,12-13H2,1-4H3/q+1/t16-,17+,19-,20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.486 g/mol  logS: -3.02116  SlogP: 2.95334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540907  Sterimol/B1: 3.15408  Sterimol/B2: 3.48517  Sterimol/B3: 4.24958
  Sterimol/B4: 5.09307  Sterimol/L: 18.7033 
 
 Surface and Volume Properties
  Accessible surface: 602.527  Positive charged surface: 428.146  Negative charged surface: 174.381  Volume: 356.875
  Hydrophobic surface: 491.058  Hydrophilic surface: 111.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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.