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COMGENEX-ZINC06724024

 MMsINC code: MMs01194770
Type: Neutral
Formula: C22H33N3O
SMILES:   O=C(N(Cc1nccn1Cc1c(cc(cc1C)C)C)C(C)C)CC(C)C
InChI:   InChI=1/C22H33N3O/c1-15(2)10-22(26)25(16(3)4)14-21-23-8-9-24(21)13-20-18(6)11-17(5)12-19(20)7/h8-9,11-12,15-16H,10,13-14H2,1-7H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.526 g/mol  logS: -4.83872  SlogP: 5.17256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111499  Sterimol/B1: 3.75559  Sterimol/B2: 4.09719  Sterimol/B3: 4.54392
  Sterimol/B4: 6.47117  Sterimol/L: 15.7882 
 
 Surface and Volume Properties
  Accessible surface: 616.859  Positive charged surface: 440.201  Negative charged surface: 176.658  Volume: 384.25
  Hydrophobic surface: 515.551  Hydrophilic surface: 101.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.