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PUBCHEM-ZINC06620878

 MMsINC code: MMs03823727
Type: Ionized
Formula: C24H29N2O4+
SMILES:   O(CCC)c1cc(ccc1)/C(/O)=C/1\C(N(CC[NH+](C)C)C(=O)C\1=O)c1cccc
c1
InChI:   InChI=1/C24H28N2O4/c1-4-15-30-19-12-8-11-18(16-19)22(27)20-21(17-9-6-5-7-10-17)26(14-13-25(2)3)24(29)23(20)28/h5-12,16,21,27H,4,13-15H2,1-3H3/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)=92.7374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.506 g/mol  logS: -4.31546  SlogP: 2.1371  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0553376  Sterimol/B1: 3.67562  Sterimol/B2: 4.22063  Sterimol/B3: 4.38557
  Sterimol/B4: 8.98497  Sterimol/L: 18.5894 
 
 Surface and Volume Properties
  Accessible surface: 738.63  Positive charged surface: 512.616  Negative charged surface: 226.015  Volume: 415.375
  Hydrophobic surface: 560.839  Hydrophilic surface: 177.791
 
 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:


MMs03823720
PUBCHEM-ZINC06620878