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CHEMBLOCK-ZINC04717563

 MMsINC code: MMs00572622
Type: Neutral
Formula: C16H21N3O2
SMILES:   O(C)c1c2c(nc(N3CCNCC3)cc2C)c(OC)cc1
InChI:   InChI=1/C16H21N3O2/c1-11-10-14(19-8-6-17-7-9-19)18-16-13(21-3)5-4-12(20-2)15(11)16/h4-5,10,17H,6-9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.363 g/mol  logS: -2.70255  SlogP: 1.97002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334542  Sterimol/B1: 2.22429  Sterimol/B2: 2.77065  Sterimol/B3: 3.35648
  Sterimol/B4: 9.69921  Sterimol/L: 14.5228 
 
 Surface and Volume Properties
  Accessible surface: 523.537  Positive charged surface: 443.323  Negative charged surface: 75.2075  Volume: 285
  Hydrophobic surface: 461.228  Hydrophilic surface: 62.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00572623
CHEMBLOCK-ZINC04717563