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COMGENEX-ZINC06690070

 MMsINC code: MMs01185306
Type: Neutral
Formula: C22H25N3O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)CC(C)C)C(NC(=O)C)Cc1ccccc1
InChI:   InChI=1/C22H25N3O3/c1-14(2)13-25-20-10-9-17(22(27)28)12-18(20)24-21(25)19(23-15(3)26)11-16-7-5-4-6-8-16/h4-10,12,14,19H,11,13H2,1-3H3,(H,23,26)(H,27,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -4.21342  SlogP: 4.17227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13151  Sterimol/B1: 2.58658  Sterimol/B2: 4.15805  Sterimol/B3: 5.55541
  Sterimol/B4: 7.65683  Sterimol/L: 17.8617 
 
 Surface and Volume Properties
  Accessible surface: 640.806  Positive charged surface: 388.652  Negative charged surface: 252.154  Volume: 374.25
  Hydrophobic surface: 475.312  Hydrophilic surface: 165.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01185307
COMGENEX-ZINC06690070