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AURORAFEINCHEMIE-ZINC05072198

 MMsINC code: MMs00472219
Type: Neutral
Formula: C16H21N3O2
SMILES:   O1CC(=Cc2c1cccc2)\C=N\NC(=O)C(N)CC(C)C
InChI:   InChI=1/C16H21N3O2/c1-11(2)7-14(17)16(20)19-18-9-12-8-13-5-3-4-6-15(13)21-10-12/h3-6,8-9,11,14H,7,10,17H2,1-2H3,(H,19,20)/b18-9+/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.363 g/mol  logS: -3.73566  SlogP: 1.9378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395847  Sterimol/B1: 3.17687  Sterimol/B2: 3.27914  Sterimol/B3: 4.24173
  Sterimol/B4: 5.28297  Sterimol/L: 18.5064 
 
 Surface and Volume Properties
  Accessible surface: 574.26  Positive charged surface: 388.241  Negative charged surface: 186.019  Volume: 289.875
  Hydrophobic surface: 387.459  Hydrophilic surface: 186.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00472220
AURORAFEINCHEMIE-ZINC05072198