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COMGENEX-ZINC04369815

 MMsINC code: MMs01132943
Type: Neutral
Formula: C22H27N3O2
SMILES:   O=C(Nc1cc(C(=O)NC(C)C)c(N2CCCC2)cc1)c1ccccc1C
InChI:   InChI=1/C22H27N3O2/c1-15(2)23-22(27)19-14-17(10-11-20(19)25-12-6-7-13-25)24-21(26)18-9-5-4-8-16(18)3/h4-5,8-11,14-15H,6-7,12-13H2,1-3H3,(H,23,27)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -5.10913  SlogP: 3.98572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588708  Sterimol/B1: 2.53475  Sterimol/B2: 4.70162  Sterimol/B3: 5.85627
  Sterimol/B4: 6.38946  Sterimol/L: 17.3542 
 
 Surface and Volume Properties
  Accessible surface: 663.845  Positive charged surface: 453.424  Negative charged surface: 210.421  Volume: 373.625
  Hydrophobic surface: 560.424  Hydrophilic surface: 103.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.