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ENAMINE-ZINC04218644

 MMsINC code: MMs01535638
Type: Tautomer
Formula: C12H20N2
SMILES:   n1(cccc1C1NCCC(CC1)C)C
InChI:   InChI=1/C12H20N2/c1-10-5-6-11(13-8-7-10)12-4-3-9-14(12)2/h3-4,9-11,13H,5-8H2,1-2H3/t10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.306 g/mol  logS: -1.08667  SlogP: 2.9305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132191  Sterimol/B1: 3.17654  Sterimol/B2: 3.41946  Sterimol/B3: 3.57069
  Sterimol/B4: 5.11351  Sterimol/L: 12.2773 
 
 Surface and Volume Properties
  Accessible surface: 417.974  Positive charged surface: 315.875  Negative charged surface: 102.099  Volume: 215.125
  Hydrophobic surface: 359.459  Hydrophilic surface: 58.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01535637
ENAMINE-ZINC04218644