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PUBCHEM-ZINC03733858

 MMsINC code: MMs03062624
Type: Ionized
Formula: C10H22N+
SMILES:   [NH2+]1CCC(C)C1C(CC)CC
InChI:   InChI=1/C10H21N/c1-4-9(5-2)10-8(3)6-7-11-10/h8-11H,4-7H2,1-3H3/p+1/t8-,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.293 g/mol  logS: -1.84843  SlogP: 1.3944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206295  Sterimol/B1: 2.4172  Sterimol/B2: 3.28084  Sterimol/B3: 3.33767
  Sterimol/B4: 6.24109  Sterimol/L: 10.3324 
 
 Surface and Volume Properties
  Accessible surface: 383.778  Positive charged surface: 309.56  Negative charged surface: 74.2178  Volume: 192.625
  Hydrophobic surface: 298.51  Hydrophilic surface: 85.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03062623
PUBCHEM-ZINC03733858