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ACROSORGANICS-ZINC00266406

 MMsINC code: MMs00006601
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.372 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: 0.213568  Sterimol/B1: 2.4415  Sterimol/B2: 2.53627  Sterimol/B3: 4.55305
  Sterimol/B4: 5.44639  Sterimol/L: 11.6435 
 
 Surface and Volume Properties
  Accessible surface: 410.467  Positive charged surface: 311.017  Negative charged surface: 99.4502  Volume: 210.625
  Hydrophobic surface: 354.385  Hydrophilic surface: 56.082
 
 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:


MMs00006600
ACROSORGANICS-ZINC00266406