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COMGENEX-ZINC06770195

 MMsINC code: MMs01203397
Type: Neutral
Formula: C22H29N3O2
SMILES:   O1CCN(CC1)c1ncc(cc1)C(=O)N(Cc1ccccc1C)CC(C)C
InChI:   InChI=1/C22H29N3O2/c1-17(2)15-25(16-20-7-5-4-6-18(20)3)22(26)19-8-9-21(23-14-19)24-10-12-27-13-11-24/h4-9,14,17H,10-13,15-16H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=226.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.493 g/mol  logS: -3.6696  SlogP: 3.79142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625779  Sterimol/B1: 3.17058  Sterimol/B2: 4.16811  Sterimol/B3: 5.2833
  Sterimol/B4: 5.76764  Sterimol/L: 17.1617 
 
 Surface and Volume Properties
  Accessible surface: 642.27  Positive charged surface: 447.917  Negative charged surface: 194.352  Volume: 374.875
  Hydrophobic surface: 547.698  Hydrophilic surface: 94.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.