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PUBCHEM-ZINC02020672

 MMsINC code: MMs02855970
Type: Neutral
Formula: C11H23N
SMILES:   N(C(CCC=C(C)C)C)(CC)C
InChI:   InChI=1/C11H23N/c1-6-12(5)11(4)9-7-8-10(2)3/h8,11H,6-7,9H2,1-5H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.312 g/mol  logS: -2.01047  SlogP: 3.073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925808  Sterimol/B1: 2.86018  Sterimol/B2: 3.13843  Sterimol/B3: 3.85764
  Sterimol/B4: 4.67496  Sterimol/L: 14.1032 
 
 Surface and Volume Properties
  Accessible surface: 431.727  Positive charged surface: 328.71  Negative charged surface: 103.018  Volume: 213.375
  Hydrophobic surface: 377.716  Hydrophilic surface: 54.011
 
 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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Ions/Tautomers related molecules


MMs02855971
PUBCHEM-ZINC02020672