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ENAMINE-ZINC03550846

 MMsINC code: MMs01503447
Type: Neutral
Formula: C19H23N3O3
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)CC(=O)N1CCCCC1
InChI:   InChI=1/C19H23N3O3/c1-14-18(15(2)22(20-14)16-9-5-3-6-10-16)19(24)25-13-17(23)21-11-7-4-8-12-21/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.411 g/mol  logS: -3.36803  SlogP: 2.65844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604635  Sterimol/B1: 2.30044  Sterimol/B2: 3.60754  Sterimol/B3: 4.31546
  Sterimol/B4: 7.10748  Sterimol/L: 19.3308 
 
 Surface and Volume Properties
  Accessible surface: 632.921  Positive charged surface: 402.919  Negative charged surface: 230.002  Volume: 335.25
  Hydrophobic surface: 546.983  Hydrophilic surface: 85.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.