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ENAMINE-ZINC04206613

 MMsINC code: MMs01534347
Type: Neutral
Formula: C12H20N+
SMILES:   [NH3+]C(C(C)C)c1ccc(cc1)CC
InChI:   InChI=1/C12H19N/c1-4-10-5-7-11(8-6-10)12(13)9(2)3/h5-9,12H,4,13H2,1-3H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.299 g/mol  logS: -2.7453  SlogP: 2.28347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12022  Sterimol/B1: 3.26798  Sterimol/B2: 3.53321  Sterimol/B3: 3.93463
  Sterimol/B4: 4.94439  Sterimol/L: 13.2103 
 
 Surface and Volume Properties
  Accessible surface: 430.033  Positive charged surface: 316.792  Negative charged surface: 113.241  Volume: 213.25
  Hydrophobic surface: 315.935  Hydrophilic surface: 114.098
 
 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


MMs01534348
ENAMINE-ZINC04206613