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IBS-ZINC02339317

MMsINC code: MMs01836806

Type: Neutral
Formula: C18H23N3O3
SMILES:   O(C)c1cc2c3N=CN(CCCOCCCC)C(=O)c3[nH]c2cc1
InChI:   InChI=1/C18H23N3O3/c1-3-4-9-24-10-5-8-21-12-19-16-14-11-13(23-2)6-7-15(14)20-17(16)18(21)22/h6-7,11-12,20H,3-5,8-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=35.8401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.4 g/mol  logS: -3.86355  SlogP: 3.4989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403034  Sterimol/B1: 2.10769  Sterimol/B2: 4.05398  Sterimol/B3: 4.07972
  Sterimol/B4: 5.85391  Sterimol/L: 22.412 
 
 Surface and Volume Properties
  Accessible surface: 630.049  Positive charged surface: 470.712  Negative charged surface: 154.318  Volume: 325.625
  Hydrophobic surface: 491.916  Hydrophilic surface: 138.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.