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ENAMINE-ZINC03450349

MMsINC code: MMs01450050

Type: Neutral
Formula: C24H24N3O3+
SMILES:   O(C(=O)c1cc2[nH+]c(n(c2cc1)-c1ccccc1)C)CC(=O)c1cc(n(C)c1C)C
InChI:   InChI=1/C24H23N3O3/c1-15-12-20(16(2)26(15)4)23(28)14-30-24(29)18-10-11-22-21(13-18)25-17(3)27(22)19-8-6-5-7-9-19/h5-13H,14H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=84.3752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.474 g/mol  logS: -4.93534  SlogP: 4.10726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127034  Sterimol/B1: 3.13013  Sterimol/B2: 3.22013  Sterimol/B3: 3.28892
  Sterimol/B4: 6.98904  Sterimol/L: 20.6191 
 
 Surface and Volume Properties
  Accessible surface: 709.695  Positive charged surface: 451.185  Negative charged surface: 258.51  Volume: 397.25
  Hydrophobic surface: 582.64  Hydrophilic surface: 127.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01450051
ENAMINE-ZINC03450349