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PUBCHEM-ZINC05647859

 MMsINC code: MMs03334657
Type: Neutral
Formula: C12H23N
SMILES:   N(CCC)C1C2CC(CC2)C1(C)C
InChI:   InChI=1/C12H23N/c1-4-7-13-11-9-5-6-10(8-9)12(11,2)3/h9-11,13H,4-8H2,1-3H3/t9-,10+,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.323 g/mol  logS: -1.86087  SlogP: 2.8107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214242  Sterimol/B1: 3.39784  Sterimol/B2: 3.77126  Sterimol/B3: 4.28013
  Sterimol/B4: 4.42406  Sterimol/L: 12.0001 
 
 Surface and Volume Properties
  Accessible surface: 414.811  Positive charged surface: 318.378  Negative charged surface: 96.4333  Volume: 214.25
  Hydrophobic surface: 357.141  Hydrophilic surface: 57.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03334658
PUBCHEM-ZINC05647859