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COMGENEX-ZINC04719964

 MMsINC code: MMs01155224
Type: Neutral
Formula: C22H27N3O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NCC(C)C)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C22H27N3O2/c1-15(2)13-23-21(26)12-19(17-8-5-9-18(11-17)27-4)20-14-24-22-16(3)7-6-10-25(20)22/h5-11,14-15,19H,12-13H2,1-4H3,(H,23,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -3.2987  SlogP: 4.0735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1139  Sterimol/B1: 2.51303  Sterimol/B2: 3.84274  Sterimol/B3: 5.34153
  Sterimol/B4: 10.3304  Sterimol/L: 17.8289 
 
 Surface and Volume Properties
  Accessible surface: 672.706  Positive charged surface: 471.562  Negative charged surface: 201.144  Volume: 373.125
  Hydrophobic surface: 577.773  Hydrophilic surface: 94.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.