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ASINEX-ZINC04487378

 MMsINC code: MMs00341001
Type: Neutral
Formula: C17H19N3O3
SMILES:   O(C)c1cc(ccc1)C(=O)NCCCNC(=O)c1cccnc1
InChI:   InChI=1/C17H19N3O3/c1-23-15-7-2-5-13(11-15)16(21)19-9-4-10-20-17(22)14-6-3-8-18-12-14/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,19,21)(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.357 g/mol  logS: -2.46549  SlogP: 1.6401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0049558  Sterimol/B1: 2.37546  Sterimol/B2: 2.37577  Sterimol/B3: 4.17955
  Sterimol/B4: 4.31004  Sterimol/L: 21.7666 
 
 Surface and Volume Properties
  Accessible surface: 603.466  Positive charged surface: 421.295  Negative charged surface: 182.171  Volume: 303.625
  Hydrophobic surface: 489.584  Hydrophilic surface: 113.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.