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ENAMINE-ZINC03378184

MMsINC code: MMs01405220

Type: Neutral
Formula: C16H19N3O3
SMILES:   O=C1N(NC(=O)c2c1cccc2)CC(=O)N1CCCCCC1
InChI:   InChI=1/C16H19N3O3/c20-14(18-9-5-1-2-6-10-18)11-19-16(22)13-8-4-3-7-12(13)15(21)17-19/h3-4,7-8H,1-2,5-6,9-11H2,(H,17,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.4348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.346 g/mol  logS: -2.85441  SlogP: 1.1898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088755  Sterimol/B1: 3.51256  Sterimol/B2: 3.77108  Sterimol/B3: 4.03742
  Sterimol/B4: 5.36201  Sterimol/L: 15.3009 
 
 Surface and Volume Properties
  Accessible surface: 520.331  Positive charged surface: 343.662  Negative charged surface: 176.669  Volume: 282.375
  Hydrophobic surface: 399.739  Hydrophilic surface: 120.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.