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CHEMBLOCK-ZINC01432385

 MMsINC code: MMs00524402
Type: Neutral
Formula: C16H19N3O3
SMILES:   O=C1NC(=O)N(C=C1N1CCCC1)COCc1ccccc1
InChI:   InChI=1/C16H19N3O3/c20-15-14(18-8-4-5-9-18)10-19(16(21)17-15)12-22-11-13-6-2-1-3-7-13/h1-3,6-7,10H,4-5,8-9,11-12H2,(H,17,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.346 g/mol  logS: -2.43892  SlogP: 1.9161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122189  Sterimol/B1: 3.34124  Sterimol/B2: 3.34474  Sterimol/B3: 5.11086
  Sterimol/B4: 6.52949  Sterimol/L: 15.7765 
 
 Surface and Volume Properties
  Accessible surface: 551.321  Positive charged surface: 373.047  Negative charged surface: 178.274  Volume: 288.25
  Hydrophobic surface: 414.696  Hydrophilic surface: 136.625
 
 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.