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NCID-ZINC01661465

 MMsINC code: MMs02298569
Type: Neutral
Formula: C16H23N3O
SMILES:   O(CCN1C(CCCC1C)C)c1cc(N)ccc1C#N
InChI:   InChI=1/C16H23N3O/c1-12-4-3-5-13(2)19(12)8-9-20-16-10-15(18)7-6-14(16)11-17/h6-7,10,12-13H,3-5,8-9,18H2,1-2H3/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.38 g/mol  logS: -2.81353  SlogP: 2.78218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957538  Sterimol/B1: 2.33252  Sterimol/B2: 4.06491  Sterimol/B3: 4.90682
  Sterimol/B4: 5.83926  Sterimol/L: 13.9988 
 
 Surface and Volume Properties
  Accessible surface: 512.171  Positive charged surface: 362.35  Negative charged surface: 149.821  Volume: 284.25
  Hydrophobic surface: 357.245  Hydrophilic surface: 154.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02298570
NCID-ZINC01661465