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PUBCHEM-ZINC05376239

 MMsINC code: MMs03250438
Type: Ionized
Formula: C10H22N+
SMILES:   [NH+]1(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/p+1/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.293 g/mol  logS: -1.40159  SlogP: 1.0997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201138  Sterimol/B1: 2.47757  Sterimol/B2: 3.31946  Sterimol/B3: 3.48832
  Sterimol/B4: 5.91386  Sterimol/L: 10.8662 
 
 Surface and Volume Properties
  Accessible surface: 383.254  Positive charged surface: 306.002  Negative charged surface: 77.2522  Volume: 192.5
  Hydrophobic surface: 307.333  Hydrophilic surface: 75.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:


MMs03250437
PUBCHEM-ZINC05376239