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PUBCHEM-ZINC05701746

 MMsINC code: MMs03353622
Type: Neutral
Formula: C24H30N5O2+
SMILES:   O=C(N1CCN(CC1)CCc1[n+](c2c([nH]1)cc(NC(=O)CC)cc2)C)c1ccccc1
InChI:   InChI=1/C24H29N5O2/c1-3-23(30)25-19-9-10-21-20(17-19)26-22(27(21)2)11-12-28-13-15-29(16-14-28)24(31)18-7-5-4-6-8-18/h4-10,17H,3,11-16H2,1-2H3,(H,25,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.537 g/mol  logS: -3.83348  SlogP: 2.70057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388913  Sterimol/B1: 1.969  Sterimol/B2: 3.85395  Sterimol/B3: 4.45106
  Sterimol/B4: 8.86212  Sterimol/L: 21.5353 
 
 Surface and Volume Properties
  Accessible surface: 737.553  Positive charged surface: 535.71  Negative charged surface: 201.844  Volume: 419.25
  Hydrophobic surface: 577.766  Hydrophilic surface: 159.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs03353623
PUBCHEM-ZINC05701746