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ACROSORGANICS-ZINC00266402

 MMsINC code: MMs00006599
Type: Tautomer
Formula: C12H18N2
SMILES:   N1CC(N(CC1)c1cc(ccc1)C)C
InChI:   InChI=1/C12H18N2/c1-10-4-3-5-12(8-10)14-7-6-13-9-11(14)2/h3-5,8,11,13H,6-7,9H2,1-2H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.29 g/mol  logS: -2.0292  SlogP: 1.79312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20497  Sterimol/B1: 2.53466  Sterimol/B2: 3.56487  Sterimol/B3: 4.06588
  Sterimol/B4: 5.04068  Sterimol/L: 12.0206 
 
 Surface and Volume Properties
  Accessible surface: 412.151  Positive charged surface: 309.718  Negative charged surface: 102.432  Volume: 209.5
  Hydrophobic surface: 359.57  Hydrophilic surface: 52.581
 
 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:


MMs00006598
ACROSORGANICS-ZINC00266402