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IBS-ZINC02314039

MMsINC code: MMs01830152

Type: Ionized
Formula: C22H32N3O+
SMILES:   O=C(CN1CC[NH+](CC1)C1CCCCC1)c1c2c([nH]c1C)cc(cc2)C
InChI:   InChI=1/C22H31N3O/c1-16-8-9-19-20(14-16)23-17(2)22(19)21(26)15-24-10-12-25(13-11-24)18-6-4-3-5-7-18/h8-9,14,18,23H,3-7,10-13,15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=95.7317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.518 g/mol  logS: -4.15837  SlogP: 2.50064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456763  Sterimol/B1: 2.51066  Sterimol/B2: 3.59166  Sterimol/B3: 3.96597
  Sterimol/B4: 8.46169  Sterimol/L: 18.9501 
 
 Surface and Volume Properties
  Accessible surface: 657.481  Positive charged surface: 486.829  Negative charged surface: 165.286  Volume: 377.375
  Hydrophobic surface: 585.745  Hydrophilic surface: 71.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs01830151
IBS-ZINC02314039