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PUBCHEM-ZINC05979261

 MMsINC code: MMs03474652
Type: Ionized
Formula: C20H24N3O4+
SMILES:   o1cccc1C\1N(CC[NH+](CC)CC)C(=O)C(=O)/C/1=C(\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/h5-10,13,17,24H,3-4,11-12H2,1-2H3/p+1/b18-16+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.429 g/mol  logS: -2.88395  SlogP: 1.1165  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13507  Sterimol/B1: 2.17996  Sterimol/B2: 4.04812  Sterimol/B3: 6.58453
  Sterimol/B4: 7.6452  Sterimol/L: 16.6683 
 
 Surface and Volume Properties
  Accessible surface: 656.152  Positive charged surface: 442.87  Negative charged surface: 213.282  Volume: 361.25
  Hydrophobic surface: 478.405  Hydrophilic surface: 177.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs03474646
PUBCHEM-ZINC05979261