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ASINEX-ZINC04856758

 MMsINC code: MMs00385475
Type: Neutral
Formula: C19H25N3O5
SMILES:   O=C1N(CC)C(=O)C2C1C(NC2(C(OC)=O)CO)c1ccc(N(C)C)cc1
InChI:   InChI=1/C19H25N3O5/c1-5-22-16(24)13-14(17(22)25)19(10-23,18(26)27-4)20-15(13)11-6-8-12(9-7-11)21(2)3/h6-9,13-15,20,23H,5,10H2,1-4H3/t13-,14-,15-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.425 g/mol  logS: -1.85016  SlogP: 0.0176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124209  Sterimol/B1: 2.47617  Sterimol/B2: 3.92339  Sterimol/B3: 4.48854
  Sterimol/B4: 9.49963  Sterimol/L: 15.2377 
 
 Surface and Volume Properties
  Accessible surface: 596.799  Positive charged surface: 454.657  Negative charged surface: 142.143  Volume: 350.875
  Hydrophobic surface: 445.756  Hydrophilic surface: 151.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.