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FDA-ZINC02009463

 MMsINC code: MMs01725739
Type: Neutral
Formula: C14H20N2O2
SMILES:   O(CC(O)CNC(C)(C)C)c1ccccc1C#N
InChI:   InChI=1/C14H20N2O2/c1-14(2,3)16-9-12(17)10-18-13-7-5-4-6-11(13)8-15/h4-7,12,16-17H,9-10H2,1-3H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -2.33222  SlogP: 1.68608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521236  Sterimol/B1: 2.40085  Sterimol/B2: 3.367  Sterimol/B3: 4.84304
  Sterimol/B4: 6.43736  Sterimol/L: 15.8186 
 
 Surface and Volume Properties
  Accessible surface: 516.065  Positive charged surface: 327.213  Negative charged surface: 188.852  Volume: 261.5
  Hydrophobic surface: 331.682  Hydrophilic surface: 184.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01725740
FDA-ZINC02009463