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PUBCHEM-ZINC01490064

MMsINC code: MMs02812235

Type: Ionized
Formula: C25H24NO5-
SMILES:   O1c2c(N(c3c1cccc3)CCOc1ccc(cc1)CC(OCC)C(=O)[O-])cccc2
InChI:   InChI=1/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/p-1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=125.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.469 g/mol  logS: -6.29099  SlogP: 3.70687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686179  Sterimol/B1: 3.0265  Sterimol/B2: 3.78248  Sterimol/B3: 5.45976
  Sterimol/B4: 8.61634  Sterimol/L: 17.9135 
 
 Surface and Volume Properties
  Accessible surface: 715.914  Positive charged surface: 438.435  Negative charged surface: 277.479  Volume: 407
  Hydrophobic surface: 604.359  Hydrophilic surface: 111.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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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MMs02812234
PUBCHEM-ZINC01490064