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ENAMINE-ZINC04513671

 MMsINC code: MMs01544443
Type: Neutral
Formula: C17H17N3O
SMILES:   o1c(nnc1CNc1ccc(cc1C)C)-c1ccccc1
InChI:   InChI=1/C17H17N3O/c1-12-8-9-15(13(2)10-12)18-11-16-19-20-17(21-16)14-6-4-3-5-7-14/h3-10,18H,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.343 g/mol  logS: -5.38248  SlogP: 4.23194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541652  Sterimol/B1: 3.57043  Sterimol/B2: 3.66717  Sterimol/B3: 4.43434
  Sterimol/B4: 4.71769  Sterimol/L: 18.1935 
 
 Surface and Volume Properties
  Accessible surface: 552.776  Positive charged surface: 316.159  Negative charged surface: 236.617  Volume: 282.125
  Hydrophobic surface: 471.295  Hydrophilic surface: 81.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.