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AURORAFEINCHEMIE-ZINC06780167

 MMsINC code: MMs00481872
Type: Neutral
Formula: C14H22N2
SMILES:   NC1CCN(CC1CCc1ccccc1)C
InChI:   InChI=1/C14H22N2/c1-16-10-9-14(15)13(11-16)8-7-12-5-3-2-4-6-12/h2-6,13-14H,7-11,15H2,1H3/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.344 g/mol  logS: -1.95132  SlogP: 1.89817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100068  Sterimol/B1: 2.18951  Sterimol/B2: 2.9617  Sterimol/B3: 4.11499
  Sterimol/B4: 6.33815  Sterimol/L: 14.1952 
 
 Surface and Volume Properties
  Accessible surface: 464.481  Positive charged surface: 352.563  Negative charged surface: 111.918  Volume: 242.625
  Hydrophobic surface: 420.691  Hydrophilic surface: 43.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00481873
AURORAFEINCHEMIE-ZINC06780167