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PUBCHEM-ZINC03874948

 MMsINC code: MMs03082687
Type: Ionized
Formula: C24H34N3O2+
SMILES:   O(CC(O)C[NH+]1CCN(CC1)c1ncccc1)c1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C24H33N3O2/c28-22(18-26-14-16-27(17-15-26)24-8-4-5-13-25-24)19-29-23-11-9-21(10-12-23)20-6-2-1-3-7-20/h4-5,8-13,20,22,28H,1-3,6-7,14-19H2/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.555 g/mol  logS: -4.97791  SlogP: 2.2741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254259  Sterimol/B1: 3.02123  Sterimol/B2: 3.44515  Sterimol/B3: 3.57204
  Sterimol/B4: 4.60064  Sterimol/L: 24.7609 
 
 Surface and Volume Properties
  Accessible surface: 738.253  Positive charged surface: 582.146  Negative charged surface: 156.108  Volume: 417.375
  Hydrophobic surface: 661.223  Hydrophilic surface: 77.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03082686
PUBCHEM-ZINC03874948