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ENAMINE-ZINC04207112

 MMsINC code: MMs01534723
Type: Neutral
Formula: C14H24N+
SMILES:   [NH3+]C(C(C)C)c1ccc(cc1)CCCC
InChI:   InChI=1/C14H23N/c1-4-5-6-12-7-9-13(10-8-12)14(15)11(2)3/h7-11,14H,4-6,15H2,1-3H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.353 g/mol  logS: -3.77574  SlogP: 3.06367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780677  Sterimol/B1: 2.82676  Sterimol/B2: 3.276  Sterimol/B3: 3.99811
  Sterimol/B4: 4.47203  Sterimol/L: 16.0295 
 
 Surface and Volume Properties
  Accessible surface: 488.5  Positive charged surface: 368.107  Negative charged surface: 120.392  Volume: 248.625
  Hydrophobic surface: 380.965  Hydrophilic surface: 107.535
 
 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


MMs01534724
ENAMINE-ZINC04207112