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CHEMBRIDGE-ZINC04820195

 MMsINC code: MMs00792434
Type: Ionized
Formula: C24H29N2O4+
SMILES:   O(CC)c1ccc(cc1)C1N(CC[NH+](C)C)C(=O)C(O)=C1C(=O)c1ccc(cc1)C
InChI:   InChI=1/C24H28N2O4/c1-5-30-19-12-10-17(11-13-19)21-20(22(27)18-8-6-16(2)7-9-18)23(28)24(29)26(21)15-14-25(3)4/h6-13,21,28H,5,14-15H2,1-4H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.506 g/mol  logS: -4.58761  SlogP: 2.21202  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.190638  Sterimol/B1: 2.1946  Sterimol/B2: 4.56267  Sterimol/B3: 5.03988
  Sterimol/B4: 11.7609  Sterimol/L: 16.1483 
 
 Surface and Volume Properties
  Accessible surface: 714.966  Positive charged surface: 515.184  Negative charged surface: 199.783  Volume: 418.75
  Hydrophobic surface: 527.121  Hydrophilic surface: 187.845
 
 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:


MMs00792430
CHEMBRIDGE-ZINC04820195