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NCID-ZINC05064257

 MMsINC code: MMs02435664
Type: Tautomer
Formula: C12H25N
SMILES:   N(CCC(CCC=C(C)C)C)(C)C
InChI:   InChI=1/C12H25N/c1-11(2)7-6-8-12(3)9-10-13(4)5/h7,12H,6,8-10H2,1-5H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.339 g/mol  logS: -2.90171  SlogP: 3.3206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732357  Sterimol/B1: 2.00662  Sterimol/B2: 3.01528  Sterimol/B3: 3.72766
  Sterimol/B4: 5.94918  Sterimol/L: 15.5083 
 
 Surface and Volume Properties
  Accessible surface: 471.634  Positive charged surface: 385.629  Negative charged surface: 86.0041  Volume: 231.25
  Hydrophobic surface: 435.385  Hydrophilic surface: 36.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02435663
NCID-ZINC05064257