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CHEMBLOCK-ZINC04686594

 MMsINC code: MMs00568761
Type: Tautomer
Formula: C18H25N3
SMILES:   [nH]1nc(cc1-c1ccc(cc1)C(C)(C)C)C1CCNCC1
InChI:   InChI=1/C18H25N3/c1-18(2,3)15-6-4-13(5-7-15)16-12-17(21-20-16)14-8-10-19-11-9-14/h4-7,12,14,19H,8-11H2,1-3H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.419 g/mol  logS: -4.61751  SlogP: 3.8412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503032  Sterimol/B1: 2.388  Sterimol/B2: 4.14728  Sterimol/B3: 4.30617
  Sterimol/B4: 4.85378  Sterimol/L: 16.4955 
 
 Surface and Volume Properties
  Accessible surface: 553.936  Positive charged surface: 388.863  Negative charged surface: 165.073  Volume: 304.875
  Hydrophobic surface: 415.743  Hydrophilic surface: 138.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs00568760
CHEMBLOCK-ZINC04686594