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IBS-ZINC06665144

 MMsINC code: MMs01964189
Type: Neutral
Formula: C23H25N3O3
SMILES:   O(C)c1cc(ccc1OC)\C=C\C(=O)NCCc1[nH]c(nc1)-c1ccc(cc1)C
InChI:   InChI=1/C23H25N3O3/c1-16-4-8-18(9-5-16)23-25-15-19(26-23)12-13-24-22(27)11-7-17-6-10-20(28-2)21(14-17)29-3/h4-11,14-15H,12-13H2,1-3H3,(H,24,27)(H,25,26)/b11-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -5.88368  SlogP: 3.77439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315197  Sterimol/B1: 2.799  Sterimol/B2: 4.30773  Sterimol/B3: 5.23729
  Sterimol/B4: 6.08834  Sterimol/L: 24.5658 
 
 Surface and Volume Properties
  Accessible surface: 747.689  Positive charged surface: 523.045  Negative charged surface: 224.643  Volume: 393.375
  Hydrophobic surface: 647.505  Hydrophilic surface: 100.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.