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AURORAFEINCHEMIE-ZINC02582646

 MMsINC code: MMs00455103
Type: Tautomer
Formula: C14H22N2
SMILES:   N1CCCCCC1c1ccc(N(C)C)cc1
InChI:   InChI=1/C14H22N2/c1-16(2)13-9-7-12(8-10-13)14-6-4-3-5-11-15-14/h7-10,14-15H,3-6,11H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7154 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: 0.0886184  Sterimol/B1: 2.44353  Sterimol/B2: 3.5252  Sterimol/B3: 4.21466
  Sterimol/B4: 4.75101  Sterimol/L: 14.3944 
 
 Surface and Volume Properties
  Accessible surface: 465.853  Positive charged surface: 379.2  Negative charged surface: 86.6535  Volume: 244.75
  Hydrophobic surface: 451.342  Hydrophilic surface: 14.511
 
 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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Parent related molecule:


MMs00455102
AURORAFEINCHEMIE-ZINC02582646