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AURORAFEINCHEMIE-ZINC03734841

 MMsINC code: MMs00456556
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1509 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: 0.076076  Sterimol/B1: 2.89489  Sterimol/B2: 3.7767  Sterimol/B3: 3.87643
  Sterimol/B4: 4.56669  Sterimol/L: 14.4303 
 
 Surface and Volume Properties
  Accessible surface: 465.71  Positive charged surface: 370.92  Negative charged surface: 94.7903  Volume: 242.75
  Hydrophobic surface: 453.941  Hydrophilic surface: 11.769
 
 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:


MMs00456555
AURORAFEINCHEMIE-ZINC03734841