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PUBCHEM-ZINC04128921

 MMsINC code: MMs03093420
Type: Neutral
Formula: C15H23N
SMILES:   N(C(C)c1ccc(cc1)C1CCCC1)(C)C
InChI:   InChI=1/C15H23N/c1-12(16(2)3)13-8-10-15(11-9-13)14-6-4-5-7-14/h8-12,14H,4-7H2,1-3H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.356 g/mol  logS: -4.0163  SlogP: 4.0623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838603  Sterimol/B1: 2.24293  Sterimol/B2: 3.65071  Sterimol/B3: 3.96941
  Sterimol/B4: 5.98484  Sterimol/L: 14.1014 
 
 Surface and Volume Properties
  Accessible surface: 478.15  Positive charged surface: 380.816  Negative charged surface: 97.3335  Volume: 251.25
  Hydrophobic surface: 458.957  Hydrophilic surface: 19.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs03093421
PUBCHEM-ZINC04128921