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PUBCHEM-ZINC05985943

 MMsINC code: MMs03477984
Type: Ionized
Formula: C21H24N3O4+
SMILES:   Oc1cc(ccc1)C1N(CCC[NH+](C)C)C(=O)C(=O)C1C(=O)c1ccncc1
InChI:   InChI=1/C21H23N3O4/c1-23(2)11-4-12-24-18(15-5-3-6-16(25)13-15)17(20(27)21(24)28)19(26)14-7-9-22-10-8-14/h3,5-10,13,17-18,25H,4,11-12H2,1-2H3/p+1/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.44 g/mol  logS: -2.21612  SlogP: 0.3688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122533  Sterimol/B1: 3.84555  Sterimol/B2: 4.81738  Sterimol/B3: 5.28631
  Sterimol/B4: 5.58175  Sterimol/L: 16.5673 
 
 Surface and Volume Properties
  Accessible surface: 623.354  Positive charged surface: 456.369  Negative charged surface: 166.984  Volume: 370.125
  Hydrophobic surface: 398.426  Hydrophilic surface: 224.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs03477983
PUBCHEM-ZINC05985943