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COMGENEX-ZINC06874241

 MMsINC code: MMs01220855
Type: Neutral
Formula: C20H27N3O3
SMILES:   O1CCN(CC1)C(=O)c1c(n(nc1CCC)-c1ccc(OC)cc1)CC
InChI:   InChI=1/C20H27N3O3/c1-4-6-17-19(20(24)22-11-13-26-14-12-22)18(5-2)23(21-17)15-7-9-16(25-3)10-8-15/h7-10H,4-6,11-14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -3.46633  SlogP: 2.86814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129462  Sterimol/B1: 2.46543  Sterimol/B2: 3.73817  Sterimol/B3: 5.18903
  Sterimol/B4: 9.14079  Sterimol/L: 16.0407 
 
 Surface and Volume Properties
  Accessible surface: 626.997  Positive charged surface: 466.19  Negative charged surface: 160.807  Volume: 358.125
  Hydrophobic surface: 525.874  Hydrophilic surface: 101.123
 
 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.