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IBS-ZINC02124751

 MMsINC code: MMs01791132
Type: Neutral
Formula: C20H19N3O3
SMILES:   O(C)c1cc(NC(=O)C(N2CCC2=O)c2c3c([nH]c2)cccc3)ccc1
InChI:   InChI=1/C20H19N3O3/c1-26-14-6-4-5-13(11-14)22-20(25)19(23-10-9-18(23)24)16-12-21-17-8-3-2-7-15(16)17/h2-8,11-12,19,21H,9-10H2,1H3,(H,22,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.39 g/mol  logS: -3.79249  SlogP: 3.1841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124049  Sterimol/B1: 3.14723  Sterimol/B2: 4.75793  Sterimol/B3: 6.45169
  Sterimol/B4: 6.94479  Sterimol/L: 15.057 
 
 Surface and Volume Properties
  Accessible surface: 602.553  Positive charged surface: 319.467  Negative charged surface: 196.444  Volume: 332
  Hydrophobic surface: 489.319  Hydrophilic surface: 113.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.