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PUBCHEM-ZINC06380211

 MMsINC code: MMs03693974
Type: Ionized
Formula: C24H29N2O4+
SMILES:   O(C)c1cc(ccc1)/C(/O)=C\1/C(N(CC[NH+](CC)CC)C(=O)C/1=O)c1cccc
c1
InChI:   InChI=1/C24H28N2O4/c1-4-25(5-2)14-15-26-21(17-10-7-6-8-11-17)20(23(28)24(26)29)22(27)18-12-9-13-19(16-18)30-3/h6-13,16,21,27H,4-5,14-15H2,1-3H3/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)=90.5107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.506 g/mol  logS: -4.4409  SlogP: 2.1371  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.188226  Sterimol/B1: 3.21573  Sterimol/B2: 4.41738  Sterimol/B3: 6.57336
  Sterimol/B4: 9.2216  Sterimol/L: 16.7037 
 
 Surface and Volume Properties
  Accessible surface: 701.498  Positive charged surface: 483.557  Negative charged surface: 217.941  Volume: 417.75
  Hydrophobic surface: 516.663  Hydrophilic surface: 184.835
 
 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:


MMs03693967
PUBCHEM-ZINC06380211