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PUBCHEM-ZINC06207097

 MMsINC code: MMs03614830
Type: Neutral
Formula: C12H20N2
SMILES:   N(CCNCc1cc(ccc1)C)(C)C
InChI:   InChI=1/C12H20N2/c1-11-5-4-6-12(9-11)10-13-7-8-14(2)3/h4-6,9,13H,7-8,10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.306 g/mol  logS: -1.49719  SlogP: 1.91262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581263  Sterimol/B1: 2.38323  Sterimol/B2: 3.27894  Sterimol/B3: 3.31774
  Sterimol/B4: 5.80978  Sterimol/L: 14.5517 
 
 Surface and Volume Properties
  Accessible surface: 469.814  Positive charged surface: 368.333  Negative charged surface: 101.481  Volume: 224.625
  Hydrophobic surface: 445.32  Hydrophilic surface: 24.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03614831
PUBCHEM-ZINC06207097