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ASINEX-ZINC01343530

MMsINC code: MMs00240973

Type: Neutral
Formula: C19H25N3O4
SMILES:   O1CCCC1CNC(=O)C1N(CCC1)C(=O)Nc1cc(ccc1)C(=O)C
InChI:   InChI=1/C19H25N3O4/c1-13(23)14-5-2-6-15(11-14)21-19(25)22-9-3-8-17(22)18(24)20-12-16-7-4-10-26-16/h2,5-6,11,16-17H,3-4,7-10,12H2,1H3,(H,20,24)(H,21,25)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.5312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.426 g/mol  logS: -3.05444  SlogP: 2.1807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280788  Sterimol/B1: 2.40497  Sterimol/B2: 3.07803  Sterimol/B3: 3.13528
  Sterimol/B4: 10.8056  Sterimol/L: 17.6245 
 
 Surface and Volume Properties
  Accessible surface: 654.238  Positive charged surface: 459.891  Negative charged surface: 194.347  Volume: 348.125
  Hydrophobic surface: 544.297  Hydrophilic surface: 109.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.