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NCID-ZINC05393060

 MMsINC code: MMs02458573
Type: Ionized
Formula: C24H29N2O6+
SMILES:   Oc1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1N(CCC[NH+](C)C)CCC(OCC)=O
InChI:   InChI=1/C24H28N2O6/c1-4-32-19(28)10-13-26(12-7-11-25(2)3)17-14-18(27)20-21(24(17)31)23(30)16-9-6-5-8-15(16)22(20)29/h5-6,8-9,14,27,31H,4,7,10-13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.504 g/mol  logS: -3.78108  SlogP: 1.1674  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101983  Sterimol/B1: 2.09411  Sterimol/B2: 2.1399  Sterimol/B3: 6.48936
  Sterimol/B4: 11.6407  Sterimol/L: 17.847 
 
 Surface and Volume Properties
  Accessible surface: 732.427  Positive charged surface: 539.696  Negative charged surface: 192.732  Volume: 422.5
  Hydrophobic surface: 503.619  Hydrophilic surface: 228.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02458572
NCID-ZINC05393060