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IBS-ZINC00525483

MMsINC code: MMs01746236

Type: Neutral
Formula: C16H17N3O3
SMILES:   O1CCCC1CN1C=Nc2c([nH]c3cc(OC)ccc23)C1=O
InChI:   InChI=1/C16H17N3O3/c1-21-10-4-5-12-13(7-10)18-15-14(12)17-9-19(16(15)20)8-11-3-2-6-22-11/h4-5,7,9,11,18H,2-3,6,8H2,1H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=52.2636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.33 g/mol  logS: -3.16996  SlogP: 2.4711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424122  Sterimol/B1: 3.2084  Sterimol/B2: 3.73975  Sterimol/B3: 3.9049
  Sterimol/B4: 4.58481  Sterimol/L: 17.8056 
 
 Surface and Volume Properties
  Accessible surface: 537.42  Positive charged surface: 395.245  Negative charged surface: 136.639  Volume: 279.625
  Hydrophobic surface: 427.144  Hydrophilic surface: 110.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.