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PUBCHEM-ZINC05979261

 MMsINC code: MMs03474651
Type: Ionized
Formula: C20H24N3O4+
SMILES:   o1cccc1C1N(CC[NH+](CC)CC)C(=O)C(=O)C1C(=O)c1ccncc1
InChI:   InChI=1/C20H23N3O4/c1-3-22(4-2)11-12-23-17(15-6-5-13-27-15)16(19(25)20(23)26)18(24)14-7-9-21-10-8-14/h5-10,13,16-17H,3-4,11-12H2,1-2H3/p+1/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.429 g/mol  logS: -2.78229  SlogP: 0.6463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135807  Sterimol/B1: 2.66162  Sterimol/B2: 4.21912  Sterimol/B3: 6.12705
  Sterimol/B4: 7.86459  Sterimol/L: 16.6523 
 
 Surface and Volume Properties
  Accessible surface: 625.708  Positive charged surface: 416.438  Negative charged surface: 209.27  Volume: 361.875
  Hydrophobic surface: 452.587  Hydrophilic surface: 173.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03474646
PUBCHEM-ZINC05979261