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CHEMDIV-ZINC01788830

MMsINC code: MMs00868322

Type: Neutral
Formula: C17H21N3O3
SMILES:   OCCNC(=O)CNC(=O)c1cc2c3CCCCc3[nH]c2cc1
InChI:   InChI=1/C17H21N3O3/c21-8-7-18-16(22)10-19-17(23)11-5-6-15-13(9-11)12-3-1-2-4-14(12)20-15/h5-6,9,20-21H,1-4,7-8,10H2,(H,18,22)(H,19,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=53.3047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.373 g/mol  logS: -2.87975  SlogP: 0.88494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011818  Sterimol/B1: 2.91479  Sterimol/B2: 3.01377  Sterimol/B3: 3.27521
  Sterimol/B4: 5.43035  Sterimol/L: 20.0163 
 
 Surface and Volume Properties
  Accessible surface: 593.929  Positive charged surface: 433.119  Negative charged surface: 154.999  Volume: 301
  Hydrophobic surface: 414.642  Hydrophilic surface: 179.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.