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PUBCHEM-ZINC05541574

 MMsINC code: MMs03302279
Type: Neutral
Formula: C22H27N3O2
SMILES:   O=C(NC(C)(C)C)C1N(Cc2c(C1)cccc2)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C22H27N3O2/c1-15-9-11-18(12-10-15)23-21(27)25-14-17-8-6-5-7-16(17)13-19(25)20(26)24-22(2,3)4/h5-12,19H,13-14H2,1-4H3,(H,23,27)(H,24,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -4.90209  SlogP: 4.13489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111926  Sterimol/B1: 2.38267  Sterimol/B2: 3.176  Sterimol/B3: 4.35734
  Sterimol/B4: 8.74479  Sterimol/L: 16.5136 
 
 Surface and Volume Properties
  Accessible surface: 614.89  Positive charged surface: 400.17  Negative charged surface: 214.719  Volume: 364
  Hydrophobic surface: 527.347  Hydrophilic surface: 87.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.