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PUBCHEM-ZINC06392833

 MMsINC code: MMs03703877
Type: Neutral
Formula: C26H28N2O3
SMILES:   O(Cc1ccccc1)c1ccc(cc1)C(N1CCCCC1C(O)=O)Cc1ncccc1
InChI:   InChI=1/C26H28N2O3/c29-26(30)24-11-5-7-17-28(24)25(18-22-10-4-6-16-27-22)21-12-14-23(15-13-21)31-19-20-8-2-1-3-9-20/h1-4,6,8-10,12-16,24-25H,5,7,11,17-19H2,(H,29,30)/t24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.521 g/mol  logS: -4.54875  SlogP: 5.24537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850368  Sterimol/B1: 4.03884  Sterimol/B2: 5.09422  Sterimol/B3: 5.24568
  Sterimol/B4: 6.11593  Sterimol/L: 20.349 
 
 Surface and Volume Properties
  Accessible surface: 700.738  Positive charged surface: 448.169  Negative charged surface: 252.569  Volume: 410.25
  Hydrophobic surface: 625.016  Hydrophilic surface: 75.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.