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PUBCHEM-ZINC03734944

 MMsINC code: MMs03063233
Type: Neutral
Formula: C14H22N2
SMILES:   N1CCCCCC1c1cc(N(C)C)ccc1
InChI:   InChI=1/C14H22N2/c1-16(2)13-8-6-7-12(11-13)14-9-4-3-5-10-15-14/h6-8,11,14-15H,3-5,9-10H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.344 g/mol  logS: -2.00871  SlogP: 3.0528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109996  Sterimol/B1: 3.96854  Sterimol/B2: 3.98282  Sterimol/B3: 4.00021
  Sterimol/B4: 5.18232  Sterimol/L: 13.6958 
 
 Surface and Volume Properties
  Accessible surface: 464.457  Positive charged surface: 378.943  Negative charged surface: 85.5146  Volume: 243.375
  Hydrophobic surface: 450.112  Hydrophilic surface: 14.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03063234
PUBCHEM-ZINC03734944