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ASINEX-ZINC04888517

 MMsINC code: MMs00395034
Type: Neutral
Formula: C18H25N3O3
SMILES:   O1CCN(CC1)C(=O)N1CCC(NC(=O)c2cc(ccc2)C)CC1
InChI:   InChI=1/C18H25N3O3/c1-14-3-2-4-15(13-14)17(22)19-16-5-7-20(8-6-16)18(23)21-9-11-24-12-10-21/h2-4,13,16H,5-12H2,1H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.416 g/mol  logS: -2.6506  SlogP: 1.64142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494305  Sterimol/B1: 3.2788  Sterimol/B2: 3.70466  Sterimol/B3: 4.08734
  Sterimol/B4: 5.2993  Sterimol/L: 19.2728 
 
 Surface and Volume Properties
  Accessible surface: 603.577  Positive charged surface: 440.831  Negative charged surface: 162.746  Volume: 322.875
  Hydrophobic surface: 523.678  Hydrophilic surface: 79.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.