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ENAMINE-ZINC04207084

 MMsINC code: MMs01534707
Type: Neutral
Formula: C14H24N+
SMILES:   [NH3+]C(C(C)C)c1ccc(cc1)CC(C)C
InChI:   InChI=1/C14H23N/c1-10(2)9-12-5-7-13(8-6-12)14(15)11(3)4/h5-8,10-11,14H,9,15H2,1-4H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.353 g/mol  logS: -3.77574  SlogP: 2.91957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091262  Sterimol/B1: 2.15003  Sterimol/B2: 2.5711  Sterimol/B3: 4.34884
  Sterimol/B4: 4.88973  Sterimol/L: 14.7308 
 
 Surface and Volume Properties
  Accessible surface: 474.702  Positive charged surface: 354.636  Negative charged surface: 120.066  Volume: 250.25
  Hydrophobic surface: 352.103  Hydrophilic surface: 122.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs01534708
ENAMINE-ZINC04207084