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IBS-ZINC06662801

 MMsINC code: MMs01963203
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.898 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: 0.0333043  Sterimol/B1: 3.82608  Sterimol/B2: 3.92465  Sterimol/B3: 4.12246
  Sterimol/B4: 6.73498  Sterimol/L: 22.6945 
 
 Surface and Volume Properties
  Accessible surface: 721.182  Positive charged surface: 484.065  Negative charged surface: 232.271  Volume: 391.75
  Hydrophobic surface: 550.491  Hydrophilic surface: 170.691
 
 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.