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AURORAFEINCHEMIE-ZINC02534011

 MMsINC code: MMs00453830
Type: Tautomer
Formula: C12H18N2
SMILES:   N1CCCC1c1ccc(N(C)C)cc1
InChI:   InChI=1/C12H18N2/c1-14(2)11-7-5-10(6-8-11)12-4-3-9-13-12/h5-8,12-13H,3-4,9H2,1-2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5872 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: 0.0591722  Sterimol/B1: 3.12445  Sterimol/B2: 3.16645  Sterimol/B3: 3.32962
  Sterimol/B4: 4.60744  Sterimol/L: 13.0941 
 
 Surface and Volume Properties
  Accessible surface: 425.119  Positive charged surface: 340.12  Negative charged surface: 84.9982  Volume: 212.125
  Hydrophobic surface: 402.601  Hydrophilic surface: 22.518
 
 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:


MMs00453829
AURORAFEINCHEMIE-ZINC02534011