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COMGENEX-ZINC06773441

 MMsINC code: MMs01205355
Type: Neutral
Formula: C20H27N3O2
SMILES:   O(C)c1ccc(-n2nc(CC)c(C(=O)N3CCCCC3)c2CC)cc1
InChI:   InChI=1/C20H27N3O2/c1-4-17-19(20(24)22-13-7-6-8-14-22)18(5-2)23(21-17)15-9-11-16(25-3)12-10-15/h9-12H,4-8,13-14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.455 g/mol  logS: -3.41378  SlogP: 3.63174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135407  Sterimol/B1: 2.47125  Sterimol/B2: 2.76283  Sterimol/B3: 6.00376
  Sterimol/B4: 8.29923  Sterimol/L: 16.1584 
 
 Surface and Volume Properties
  Accessible surface: 607.611  Positive charged surface: 444.187  Negative charged surface: 163.424  Volume: 348.5
  Hydrophobic surface: 521.729  Hydrophilic surface: 85.882
 
 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.