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CHEMDIV-ZINC00218665

 MMsINC code: MMs00842649
Type: Neutral
Formula: C20H27N3O2
SMILES:   o1c2c(nc1N1CC(CCC1)C(=O)NC1CCCCCC1)cccc2
InChI:   InChI=1/C20H27N3O2/c24-19(21-16-9-3-1-2-4-10-16)15-8-7-13-23(14-15)20-22-17-11-5-6-12-18(17)25-20/h5-6,11-12,15-16H,1-4,7-10,13-14H2,(H,21,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.455 g/mol  logS: -5.01183  SlogP: 3.8832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634689  Sterimol/B1: 3.37734  Sterimol/B2: 3.88092  Sterimol/B3: 3.96946
  Sterimol/B4: 8.5037  Sterimol/L: 17.5681 
 
 Surface and Volume Properties
  Accessible surface: 625.361  Positive charged surface: 449.575  Negative charged surface: 175.786  Volume: 339.875
  Hydrophobic surface: 544.067  Hydrophilic surface: 81.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.