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IBS-ZINC02276431

 MMsINC code: MMs01821949
Type: Neutral
Formula: C26H28N2O2
SMILES:   O=C(NCCCCCC(=O)NC(c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H28N2O2/c29-24(19-11-4-12-20-27-26(30)23-17-9-3-10-18-23)28-25(21-13-5-1-6-14-21)22-15-7-2-8-16-22/h1-3,5-10,13-18,25H,4,11-12,19-20H2,(H,27,30)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.522 g/mol  logS: -5.72661  SlogP: 4.9781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422122  Sterimol/B1: 2.41954  Sterimol/B2: 3.33255  Sterimol/B3: 5.29867
  Sterimol/B4: 8.51565  Sterimol/L: 22.7532 
 
 Surface and Volume Properties
  Accessible surface: 767.534  Positive charged surface: 460.397  Negative charged surface: 307.137  Volume: 415.5
  Hydrophobic surface: 690.398  Hydrophilic surface: 77.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.