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IBS-ZINC05208644

 MMsINC code: MMs01930986
Type: Neutral
Formula: C20H21N3O3
SMILES:   O1CCOc2c1cc(cc2)C(=O)NC(C(C)C)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C20H21N3O3/c1-12(2)18(19-21-14-5-3-4-6-15(14)22-19)23-20(24)13-7-8-16-17(11-13)26-10-9-25-16/h3-8,11-12,18H,9-10H2,1-2H3,(H,21,22)(H,23,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -4.53078  SlogP: 3.5567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492544  Sterimol/B1: 2.34462  Sterimol/B2: 3.39024  Sterimol/B3: 3.70654
  Sterimol/B4: 8.62765  Sterimol/L: 18.4848 
 
 Surface and Volume Properties
  Accessible surface: 605.634  Positive charged surface: 395.135  Negative charged surface: 210.499  Volume: 335.75
  Hydrophobic surface: 497.386  Hydrophilic surface: 108.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.