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IBS-ZINC06624665

 MMsINC code: MMs01958807
Type: Ionized
Formula: C22H29N2O2+
SMILES:   O(CCCC[NH+]1CCCCC1c1cccnc1)c1cc(ccc1)C(=O)C
InChI:   InChI=1/C22H28N2O2/c1-18(25)19-8-6-10-21(16-19)26-15-5-4-14-24-13-3-2-11-22(24)20-9-7-12-23-17-20/h6-10,12,16-17,22H,2-5,11,13-15H2,1H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.486 g/mol  logS: -3.28848  SlogP: 3.3488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455069  Sterimol/B1: 3.01516  Sterimol/B2: 4.31117  Sterimol/B3: 5.78107
  Sterimol/B4: 6.01187  Sterimol/L: 19.4502 
 
 Surface and Volume Properties
  Accessible surface: 676.711  Positive charged surface: 487.12  Negative charged surface: 189.591  Volume: 374.5
  Hydrophobic surface: 601.888  Hydrophilic surface: 74.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs01958806
IBS-ZINC06624665