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IBS-ZINC05270751

 MMsINC code: MMs01936309
Type: Neutral
Formula: C23H27N3O2
SMILES:   O=C1N(C=Nc2c1cccc2)CCCCCC(=O)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C23H27N3O2/c1-17(2)18-11-13-19(14-12-18)25-22(27)10-4-3-7-15-26-16-24-21-9-6-5-8-20(21)23(26)28/h5-6,8-9,11-14,16-17H,3-4,7,10,15H2,1-2H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -5.96976  SlogP: 5.1247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300355  Sterimol/B1: 2.95887  Sterimol/B2: 3.42038  Sterimol/B3: 4.70195
  Sterimol/B4: 5.14749  Sterimol/L: 23.0795 
 
 Surface and Volume Properties
  Accessible surface: 709.851  Positive charged surface: 477.843  Negative charged surface: 232.008  Volume: 386.125
  Hydrophobic surface: 564.62  Hydrophilic surface: 145.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.