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COMGENEX-ZINC06753857

 MMsINC code: MMs01199842
Type: Neutral
Formula: C21H29N3O3
SMILES:   O1CCN(CC1)C(=O)c1c(n(nc1CC(C)C)-c1ccc(OC)cc1)CC
InChI:   InChI=1/C21H29N3O3/c1-5-19-20(21(25)23-10-12-27-13-11-23)18(14-15(2)3)22-24(19)16-6-8-17(26-4)9-7-16/h6-9,15H,5,10-14H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.481 g/mol  logS: -3.98155  SlogP: 3.11414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10458  Sterimol/B1: 2.34589  Sterimol/B2: 3.73804  Sterimol/B3: 4.56683
  Sterimol/B4: 9.08597  Sterimol/L: 17.3566 
 
 Surface and Volume Properties
  Accessible surface: 639.175  Positive charged surface: 476.998  Negative charged surface: 162.177  Volume: 377.5
  Hydrophobic surface: 529.706  Hydrophilic surface: 109.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.