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AURORAFEINCHEMIE-ZINC06780159

 MMsINC code: MMs00481856
Type: Neutral
Formula: C14H22N2
SMILES:   NC1CCN(CC1Cc1ccccc1C)C
InChI:   InChI=1/C14H22N2/c1-11-5-3-4-6-12(11)9-13-10-16(2)8-7-14(13)15/h3-6,13-14H,7-10,15H2,1-2H3/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.344 g/mol  logS: -1.91002  SlogP: 1.81649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172282  Sterimol/B1: 2.10201  Sterimol/B2: 2.39404  Sterimol/B3: 4.64816
  Sterimol/B4: 6.57869  Sterimol/L: 11.9498 
 
 Surface and Volume Properties
  Accessible surface: 450.431  Positive charged surface: 332.52  Negative charged surface: 117.911  Volume: 243.25
  Hydrophobic surface: 405.469  Hydrophilic surface: 44.962
 
 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


MMs00481857
AURORAFEINCHEMIE-ZINC06780159