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ASINEX-ZINC02299328

 MMsINC code: MMs00268216
Type: Neutral
Formula: C22H28N2O2
SMILES:   O=C(NC(Cc1ccccc1)C)CCC(=O)NC(Cc1ccccc1)C
InChI:   InChI=1/C22H28N2O2/c1-17(15-19-9-5-3-6-10-19)23-21(25)13-14-22(26)24-18(2)16-20-11-7-4-8-12-20/h3-12,17-18H,13-16H2,1-2H3,(H,23,25)(H,24,26)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.478 g/mol  logS: -4.01268  SlogP: 3.26134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795146  Sterimol/B1: 2.07437  Sterimol/B2: 3.09389  Sterimol/B3: 5.26888
  Sterimol/B4: 8.68734  Sterimol/L: 15.6866 
 
 Surface and Volume Properties
  Accessible surface: 682.08  Positive charged surface: 431.698  Negative charged surface: 250.382  Volume: 372.625
  Hydrophobic surface: 579.604  Hydrophilic surface: 102.476
 
 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.