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CHEMBRIDGE-ZINC01164584

 MMsINC code: MMs00677228
Type: Neutral
Formula: C26H28N2O2
SMILES:   O=C(NCc1cc(ccc1)CNC(=O)CCc1ccccc1)CCc1ccccc1
InChI:   InChI=1/C26H28N2O2/c29-25(16-14-21-8-3-1-4-9-21)27-19-23-12-7-13-24(18-23)20-28-26(30)17-15-22-10-5-2-6-11-22/h1-13,18H,14-17,19-20H2,(H,27,29)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.522 g/mol  logS: -5.09972  SlogP: 4.71734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035202  Sterimol/B1: 2.88294  Sterimol/B2: 3.30597  Sterimol/B3: 5.34533
  Sterimol/B4: 8.02708  Sterimol/L: 24.5633 
 
 Surface and Volume Properties
  Accessible surface: 784.49  Positive charged surface: 484.85  Negative charged surface: 299.64  Volume: 419.875
  Hydrophobic surface: 680.602  Hydrophilic surface: 103.888
 
 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.