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FDA-ZINC00000104

 MMsINC code: MMs01724730
Type: Ionized
Formula: C14H21N2O2+
SMILES:   O(CC(O)C[NH2+]C(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/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.334 g/mol  logS: -2.30783  SlogP: 0.659884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499086  Sterimol/B1: 2.22495  Sterimol/B2: 3.48814  Sterimol/B3: 4.92423
  Sterimol/B4: 6.22517  Sterimol/L: 16.0409 
 
 Surface and Volume Properties
  Accessible surface: 520.792  Positive charged surface: 346.776  Negative charged surface: 174.016  Volume: 267
  Hydrophobic surface: 357.283  Hydrophilic surface: 163.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01724729
FDA-ZINC00000104