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IBS-ZINC02400809

 MMsINC code: MMs01851824
Type: Neutral
Formula: C22H19N3O2
SMILES:   O=C1CC(Cc2nc(ncc12)NC(=O)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C22H19N3O2/c26-20-13-17(16-9-5-2-6-10-16)12-19-18(20)14-23-22(24-19)25-21(27)11-15-7-3-1-4-8-15/h1-10,14,17H,11-13H2,(H,23,24,25,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.413 g/mol  logS: -5.14849  SlogP: 3.57044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437081  Sterimol/B1: 3.7125  Sterimol/B2: 3.75792  Sterimol/B3: 4.32787
  Sterimol/B4: 4.69046  Sterimol/L: 20.6573 
 
 Surface and Volume Properties
  Accessible surface: 635.674  Positive charged surface: 395.35  Negative charged surface: 240.325  Volume: 344.75
  Hydrophobic surface: 523.48  Hydrophilic surface: 112.194
 
 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.