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PUBCHEM-ZINC02572124

 MMsINC code: MMs02903075
Type: Ionized
Formula: C7H18N+
SMILES:   [NH2+](C(C(C)C)C)CC
InChI:   InChI=1/C7H17N/c1-5-8-7(4)6(2)3/h6-8H,5H2,1-4H3/p+1/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.5626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.228 g/mol  logS: -0.71826  SlogP: 0.6142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115612  Sterimol/B1: 2.78254  Sterimol/B2: 3.12929  Sterimol/B3: 3.36437
  Sterimol/B4: 4.45819  Sterimol/L: 10.9794 
 
 Surface and Volume Properties
  Accessible surface: 341.696  Positive charged surface: 266.968  Negative charged surface: 74.7276  Volume: 153.375
  Hydrophobic surface: 247.567  Hydrophilic surface: 94.129
 
 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:


MMs02903074
PUBCHEM-ZINC02572124