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CHEMBRIDGE-ZINC01059294

 MMsINC code: MMs00655616
Type: Neutral
Formula: C22H27N3O2
SMILES:   O=C(Nc1ccccc1C)c1cc(NC(=O)CC)ccc1N1CCCCC1
InChI:   InChI=1/C22H27N3O2/c1-3-21(26)23-17-11-12-20(25-13-7-4-8-14-25)18(15-17)22(27)24-19-10-6-5-9-16(19)2/h5-6,9-12,15H,3-4,7-8,13-14H2,1-2H3,(H,23,26)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -4.60812  SlogP: 4.58612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818366  Sterimol/B1: 2.8472  Sterimol/B2: 4.25679  Sterimol/B3: 4.41928
  Sterimol/B4: 9.95304  Sterimol/L: 16.4777 
 
 Surface and Volume Properties
  Accessible surface: 650.402  Positive charged surface: 454.639  Negative charged surface: 195.762  Volume: 369.875
  Hydrophobic surface: 566.885  Hydrophilic surface: 83.517
 
 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.