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ACDBLOCKS-ZINC03732290

 MMsINC code: MMs00001466
Type: Tautomer
Formula: C12H18N2
SMILES:   N1CCCC1c1cc(N(C)C)ccc1
InChI:   InChI=1/C12H18N2/c1-14(2)11-6-3-5-10(9-11)12-7-4-8-13-12/h3,5-6,9,12-13H,4,7-8H2,1-2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.29 g/mol  logS: -1.60517  SlogP: 2.2726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650648  Sterimol/B1: 3.08801  Sterimol/B2: 3.42441  Sterimol/B3: 4.2045
  Sterimol/B4: 4.45053  Sterimol/L: 12.8538 
 
 Surface and Volume Properties
  Accessible surface: 424.014  Positive charged surface: 338.448  Negative charged surface: 85.5658  Volume: 210.375
  Hydrophobic surface: 402.569  Hydrophilic surface: 21.445
 
 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:


MMs00001465
ACDBLOCKS-ZINC03732290