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CHEMDIV-ZINC00429312

 MMsINC code: MMs00853231
Type: Neutral
Formula: C18H19N3O3
SMILES:   O1c2c(-c3n(ncc3C1=O)CC(=O)NC1CCCCC1)cccc2
InChI:   InChI=1/C18H19N3O3/c22-16(20-12-6-2-1-3-7-12)11-21-17-13-8-4-5-9-15(13)24-18(23)14(17)10-19-21/h4-5,8-10,12H,1-3,6-7,11H2,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.368 g/mol  logS: -4.63412  SlogP: 2.798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734199  Sterimol/B1: 2.84949  Sterimol/B2: 3.51548  Sterimol/B3: 3.85702
  Sterimol/B4: 8.37913  Sterimol/L: 15.013 
 
 Surface and Volume Properties
  Accessible surface: 569.122  Positive charged surface: 375.082  Negative charged surface: 194.04  Volume: 305.125
  Hydrophobic surface: 451.072  Hydrophilic surface: 118.05
 
 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.