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IBS-ZINC06662800

 MMsINC code: MMs01963202
Type: Neutral
Formula: C23H25N3O4
SMILES:   O(CC)c1ccc(N2C(=O)C(NCCc3c4cc(OC)ccc4[nH]c3)CC2=O)cc1
InChI:   InChI=1/C23H25N3O4/c1-3-30-17-6-4-16(5-7-17)26-22(27)13-21(23(26)28)24-11-10-15-14-25-20-9-8-18(29-2)12-19(15)20/h4-9,12,14,21,24-25H,3,10-11,13H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -4.21323  SlogP: 3.03937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311332  Sterimol/B1: 2.83165  Sterimol/B2: 3.68197  Sterimol/B3: 4.45692
  Sterimol/B4: 8.87287  Sterimol/L: 19.7474 
 
 Surface and Volume Properties
  Accessible surface: 727.69  Positive charged surface: 489.132  Negative charged surface: 233.629  Volume: 395.875
  Hydrophobic surface: 560.12  Hydrophilic surface: 167.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.