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IBS-ZINC00517580

 MMsINC code: MMs01743822
Type: Neutral
Formula: C19H22N2O3
SMILES:   O(C(=O)C1CC=CCC1C(=O)NCCc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C19H22N2O3/c1-24-19(23)16-8-3-2-7-15(16)18(22)20-11-10-13-12-21-17-9-5-4-6-14(13)17/h2-6,9,12,15-16,21H,7-8,10-11H2,1H3,(H,20,22)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.396 g/mol  logS: -2.22201  SlogP: 2.58197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535947  Sterimol/B1: 2.12977  Sterimol/B2: 2.57626  Sterimol/B3: 4.34956
  Sterimol/B4: 8.87298  Sterimol/L: 16.8009 
 
 Surface and Volume Properties
  Accessible surface: 605.39  Positive charged surface: 420.692  Negative charged surface: 179.622  Volume: 320.625
  Hydrophobic surface: 477.118  Hydrophilic surface: 128.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.