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PUBCHEM-ZINC05382923

 MMsINC code: MMs03253292
Type: Neutral
Formula: C12H23N
SMILES:   N(C)(C)C1CCCCC1C=C(C)C
InChI:   InChI=1/C12H23N/c1-10(2)9-11-7-5-6-8-12(11)13(3)4/h9,11-12H,5-8H2,1-4H3/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.323 g/mol  logS: -1.98476  SlogP: 3.073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265032  Sterimol/B1: 1.969  Sterimol/B2: 4.27053  Sterimol/B3: 4.73376
  Sterimol/B4: 5.75123  Sterimol/L: 11.1071 
 
 Surface and Volume Properties
  Accessible surface: 415.275  Positive charged surface: 345.037  Negative charged surface: 70.2383  Volume: 218.5
  Hydrophobic surface: 410.664  Hydrophilic surface: 4.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs03253293
PUBCHEM-ZINC05382923