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PUBCHEM-ZINC06869454

 MMsINC code: MMs03883517
Type: Ionized
Formula: C23H28N3O4+
SMILES:   Oc1ccc(cc1)C\1N(CCC[NH+](CC)CC)C(=O)C(=O)/C/1=C(/O)\c1ccncc1
InChI:   InChI=1/C23H27N3O4/c1-3-25(4-2)14-5-15-26-20(16-6-8-18(27)9-7-16)19(22(29)23(26)30)21(28)17-10-12-24-13-11-17/h6-13,20,27-28H,3-5,14-15H2,1-2H3/p+1/b21-19-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -2.9722  SlogP: 1.6192  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.140873  Sterimol/B1: 2.95049  Sterimol/B2: 5.03889  Sterimol/B3: 6.15806
  Sterimol/B4: 6.56098  Sterimol/L: 15.6097 
 
 Surface and Volume Properties
  Accessible surface: 673.054  Positive charged surface: 474.833  Negative charged surface: 198.221  Volume: 405.375
  Hydrophobic surface: 433.65  Hydrophilic surface: 239.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:


MMs03883510
PUBCHEM-ZINC06869454