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NCID-ZINC01676363

 MMsINC code: MMs02311576
Type: Neutral
Formula: C8H18N+
SMILES:   [NH2+](C)C1(CC(CC1)C)C
InChI:   InChI=1/C8H17N/c1-7-4-5-8(2,6-7)9-3/h7,9H,4-6H2,1-3H3/p+1/t7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.239 g/mol  logS: -1.13144  SlogP: 0.7583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.347942  Sterimol/B1: 2.68373  Sterimol/B2: 3.32874  Sterimol/B3: 4.35862
  Sterimol/B4: 4.65376  Sterimol/L: 9.57124 
 
 Surface and Volume Properties
  Accessible surface: 335.402  Positive charged surface: 283.781  Negative charged surface: 51.621  Volume: 157.75
  Hydrophobic surface: 262.059  Hydrophilic surface: 73.343
 
 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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Ions/Tautomers related molecules


MMs02311577
NCID-ZINC01676363