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CHEMBLOCK-ZINC04622936

 MMsINC code: MMs00563404
Type: Neutral
Formula: C22H25N3O2
SMILES:   OC(c1ccccc1)c1nc2c(n1CC(=O)NC1CCCCC1)cccc2
InChI:   InChI=1/C22H25N3O2/c26-20(23-17-11-5-2-6-12-17)15-25-19-14-8-7-13-18(19)24-22(25)21(27)16-9-3-1-4-10-16/h1,3-4,7-10,13-14,17,21,27H,2,5-6,11-12,15H2,(H,23,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.461 g/mol  logS: -4.71304  SlogP: 3.9288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083356  Sterimol/B1: 2.19756  Sterimol/B2: 3.01398  Sterimol/B3: 5.05557
  Sterimol/B4: 10.1764  Sterimol/L: 16.9375 
 
 Surface and Volume Properties
  Accessible surface: 650.047  Positive charged surface: 408.996  Negative charged surface: 241.051  Volume: 364.75
  Hydrophobic surface: 563.658  Hydrophilic surface: 86.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.