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IBS-ZINC01317921

 MMsINC code: MMs01767117
Type: Neutral
Formula: C26H29NO2
SMILES:   Oc1c(C)c(ccc1C(CC(=O)NC(Cc1ccccc1)C)c1ccccc1)C
InChI:   InChI=1/C26H29NO2/c1-18-14-15-23(26(29)20(18)3)24(22-12-8-5-9-13-22)17-25(28)27-19(2)16-21-10-6-4-7-11-21/h4-15,19,24,29H,16-17H2,1-3H3,(H,27,28)/t19-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.523 g/mol  logS: -5.54588  SlogP: 5.27841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181957  Sterimol/B1: 2.67766  Sterimol/B2: 4.8776  Sterimol/B3: 6.12115
  Sterimol/B4: 7.98621  Sterimol/L: 16.1373 
 
 Surface and Volume Properties
  Accessible surface: 689.728  Positive charged surface: 432.65  Negative charged surface: 257.078  Volume: 406
  Hydrophobic surface: 618.09  Hydrophilic surface: 71.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.