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PUBCHEM-ZINC05376239

 MMsINC code: MMs03250437
Type: Neutral
Formula: C10H21N
SMILES:   N1(CC(CCC1)C)C(C)(C)C
InChI:   InChI=1/C10H21N/c1-9-6-5-7-11(8-9)10(2,3)4/h9H,5-8H2,1-4H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.285 g/mol  logS: -1.42598  SlogP: 2.5168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197897  Sterimol/B1: 2.46523  Sterimol/B2: 3.3622  Sterimol/B3: 3.38018
  Sterimol/B4: 5.88513  Sterimol/L: 10.7309 
 
 Surface and Volume Properties
  Accessible surface: 372.877  Positive charged surface: 287.689  Negative charged surface: 85.1878  Volume: 188.125
  Hydrophobic surface: 302.223  Hydrophilic surface: 70.654
 
 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


MMs03250438
PUBCHEM-ZINC05376239