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COMGENEX-ZINC06770928

 MMsINC code: MMs01203908
Type: Neutral
Formula: C20H27N3O2
SMILES:   O(C)c1ccc(-n2nc(CCC)c(C(=O)N3CCCCC3)c2C)cc1
InChI:   InChI=1/C20H27N3O2/c1-4-8-18-19(20(24)22-13-6-5-7-14-22)15(2)23(21-18)16-9-11-17(25-3)12-10-16/h9-12H,4-8,13-14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.455 g/mol  logS: -3.72723  SlogP: 3.76789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110358  Sterimol/B1: 2.37953  Sterimol/B2: 3.90418  Sterimol/B3: 4.65523
  Sterimol/B4: 8.9893  Sterimol/L: 16.7923 
 
 Surface and Volume Properties
  Accessible surface: 614.751  Positive charged surface: 440.799  Negative charged surface: 173.951  Volume: 353.5
  Hydrophobic surface: 541.552  Hydrophilic surface: 73.199
 
 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.