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IBS-ZINC02395432

 MMsINC code: MMs01850047
Type: Neutral
Formula: C21H21N3O3
SMILES:   O1CCCC1CNC(=O)c1ccccc1-c1onc(n1)-c1ccccc1C
InChI:   InChI=1/C21H21N3O3/c1-14-7-2-3-9-16(14)19-23-21(27-24-19)18-11-5-4-10-17(18)20(25)22-13-15-8-6-12-26-15/h2-5,7,9-11,15H,6,8,12-13H2,1H3,(H,22,25)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -7.35264  SlogP: 3.62082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050849  Sterimol/B1: 2.46868  Sterimol/B2: 2.56262  Sterimol/B3: 5.25077
  Sterimol/B4: 9.71827  Sterimol/L: 17.9345 
 
 Surface and Volume Properties
  Accessible surface: 647.42  Positive charged surface: 419.059  Negative charged surface: 228.361  Volume: 349
  Hydrophobic surface: 583.167  Hydrophilic surface: 64.253
 
 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.