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PUBCHEM-ZINC01540640

MMsINC code: MMs02814022

Type: Ionized
Formula: C24H27N2O5+
SMILES:   O(CC[NH2+]CC(O)COc1c2c([nH]c3c2cccc3)c(O)cc1)c1ccccc1OC
InChI:   InChI=1/C24H26N2O5/c1-29-20-8-4-5-9-21(20)30-13-12-25-14-16(27)15-31-22-11-10-19(28)24-23(22)17-6-2-3-7-18(17)26-24/h2-11,16,25-28H,12-15H2,1H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=89.8059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.489 g/mol  logS: -4.645  SlogP: 2.4174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034478  Sterimol/B1: 2.29182  Sterimol/B2: 5.0165  Sterimol/B3: 5.17803
  Sterimol/B4: 6.62706  Sterimol/L: 19.1027 
 
 Surface and Volume Properties
  Accessible surface: 709.627  Positive charged surface: 467.124  Negative charged surface: 230.138  Volume: 410.5
  Hydrophobic surface: 595.219  Hydrophilic surface: 114.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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MMs02814021
PUBCHEM-ZINC01540640