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CHEMBRIDGE-ZINC04813195

 MMsINC code: MMs00789981
Type: Ionized
Formula: C24H29N2O4+
SMILES:   O(CC)c1ccc(cc1)C\1N(CCC[NH+](C)C)C(=O)C(=O)/C/1=C(/O)\c1cccc
c1
InChI:   InChI=1/C24H28N2O4/c1-4-30-19-13-11-17(12-14-19)21-20(22(27)18-9-6-5-7-10-18)23(28)24(29)26(21)16-8-15-25(2)3/h5-7,9-14,21,27H,4,8,15-16H2,1-3H3/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)=78.4892 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: 0.19147  Sterimol/B1: 2.16204  Sterimol/B2: 4.17266  Sterimol/B3: 6.5327
  Sterimol/B4: 10.3531  Sterimol/L: 16.9464 
 
 Surface and Volume Properties
  Accessible surface: 722.467  Positive charged surface: 522.104  Negative charged surface: 200.363  Volume: 415.375
  Hydrophobic surface: 514.576  Hydrophilic surface: 207.891
 
 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:


MMs00789975
CHEMBRIDGE-ZINC04813195