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PUBCHEM-ZINC05985947

 MMsINC code: MMs03478003
Type: Ionized
Formula: C24H28N3O4+
SMILES:   O(CC=C)c1cc(ccc1)C\1N(CCC[NH+](C)C)C(=O)C(=O)/C/1=C(/O)\c1cc
ncc1
InChI:   InChI=1/C24H27N3O4/c1-4-15-31-19-8-5-7-18(16-19)21-20(22(28)17-9-11-25-12-10-17)23(29)24(30)27(21)14-6-13-26(2)3/h4-5,7-12,16,21,28H,1,6,13-15H2,2-3H3/p+1/b22-20-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.505 g/mol  logS: -3.22634  SlogP: 1.6982  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.24015  Sterimol/B1: 5.35215  Sterimol/B2: 5.6322  Sterimol/B3: 6.03732
  Sterimol/B4: 8.94479  Sterimol/L: 15.024 
 
 Surface and Volume Properties
  Accessible surface: 716.78  Positive charged surface: 514.214  Negative charged surface: 202.566  Volume: 422.875
  Hydrophobic surface: 457.93  Hydrophilic surface: 258.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03477995
PUBCHEM-ZINC05985947