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COMGENEX-ZINC06688746

 MMsINC code: MMs01183758
Type: Ionized
Formula: C22H24N3O2+
SMILES:   O1CCCC1C(=O)N(Cc1ccccc1-c1ccccc1)Cc1[nH+]c[nH]c1
InChI:   InChI=1/C22H23N3O2/c26-22(21-11-6-12-27-21)25(15-19-13-23-16-24-19)14-18-9-4-5-10-20(18)17-7-2-1-3-8-17/h1-5,7-10,13,16,21H,6,11-12,14-15H2,(H,23,24)/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.453 g/mol  logS: -5.04707  SlogP: 3.7364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.441203  Sterimol/B1: 2.38575  Sterimol/B2: 3.20151  Sterimol/B3: 8.3412
  Sterimol/B4: 9.36801  Sterimol/L: 12.9658 
 
 Surface and Volume Properties
  Accessible surface: 619.501  Positive charged surface: 456.717  Negative charged surface: 161.972  Volume: 366.25
  Hydrophobic surface: 476.797  Hydrophilic surface: 142.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs01183757
COMGENEX-ZINC06688746