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CHEMBRIDGE-ZINC00623244

 MMsINC code: MMs00636479
Type: Neutral
Formula: C22H26N2O2
SMILES:   O=C(NC1CCCCC1NC(=O)c1ccccc1C)c1ccccc1C
InChI:   InChI=1/C22H26N2O2/c1-15-9-3-5-11-17(15)21(25)23-19-13-7-8-14-20(19)24-22(26)18-12-6-4-10-16(18)2/h3-6,9-12,19-20H,7-8,13-14H2,1-2H3,(H,23,25)(H,24,26)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -5.37524  SlogP: 3.77444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151818  Sterimol/B1: 3.14069  Sterimol/B2: 4.98406  Sterimol/B3: 5.45969
  Sterimol/B4: 7.62612  Sterimol/L: 14.7727 
 
 Surface and Volume Properties
  Accessible surface: 638.534  Positive charged surface: 400.505  Negative charged surface: 238.029  Volume: 357.875
  Hydrophobic surface: 602.331  Hydrophilic surface: 36.203
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.