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IBS-ZINC02249565

 MMsINC code: MMs01814987
Type: Neutral
Formula: C26H29NO2
SMILES:   O(C(C)C)c1ccc(cc1)C(CC(=O)NCc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C26H29NO2/c1-19(2)29-24-15-13-23(14-16-24)25(22-11-9-20(3)10-12-22)17-26(28)27-18-21-7-5-4-6-8-21/h4-16,19,25H,17-18H2,1-3H3,(H,27,28)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.523 g/mol  logS: -6.06348  SlogP: 5.88702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714672  Sterimol/B1: 1.99837  Sterimol/B2: 3.47522  Sterimol/B3: 4.55299
  Sterimol/B4: 11.4643  Sterimol/L: 19.4195 
 
 Surface and Volume Properties
  Accessible surface: 740.273  Positive charged surface: 471.344  Negative charged surface: 268.929  Volume: 408.5
  Hydrophobic surface: 655.148  Hydrophilic surface: 85.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.