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IBS-ZINC05177733

 MMsINC code: MMs01927619
Type: Neutral
Formula: C23H26N2O3
SMILES:   O(CC)c1ccc(cc1OC)\C=C\C12NC(=O)CN1c1c(cccc1)C2(C)C
InChI:   InChI=1/C23H26N2O3/c1-5-28-19-11-10-16(14-20(19)27-4)12-13-23-22(2,3)17-8-6-7-9-18(17)25(23)15-21(26)24-23/h6-14H,5,15H2,1-4H3,(H,24,26)/b13-12+/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -4.97876  SlogP: 3.731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131813  Sterimol/B1: 3.2624  Sterimol/B2: 4.51109  Sterimol/B3: 6.14544
  Sterimol/B4: 7.08892  Sterimol/L: 15.9809 
 
 Surface and Volume Properties
  Accessible surface: 659.56  Positive charged surface: 441.704  Negative charged surface: 217.856  Volume: 373.125
  Hydrophobic surface: 512.645  Hydrophilic surface: 146.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.