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ENAMINE-ZINC04485262

 MMsINC code: MMs01541508
Type: Neutral
Formula: C20H23N3O4
SMILES:   O(C(=O)c1nc2n(c1)C=CC=C2)CC(=O)c1cc(n(CCCOC)c1C)C
InChI:   InChI=1/C20H23N3O4/c1-14-11-16(15(2)23(14)9-6-10-26-3)18(24)13-27-20(25)17-12-22-8-5-4-7-19(22)21-17/h4-5,7-8,11-12H,6,9-10,13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.421 g/mol  logS: -2.55804  SlogP: 3.14154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184246  Sterimol/B1: 2.40953  Sterimol/B2: 3.39652  Sterimol/B3: 3.9277
  Sterimol/B4: 7.5213  Sterimol/L: 22.7215 
 
 Surface and Volume Properties
  Accessible surface: 681.82  Positive charged surface: 444.547  Negative charged surface: 237.273  Volume: 362
  Hydrophobic surface: 557.199  Hydrophilic surface: 124.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.