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ACDBLOCKS-ZINC03732257

 MMsINC code: MMs00001449
Type: Neutral
Formula: C8H18N+
SMILES:   [NH2+]1CCCC1C(CC)C
InChI:   InChI=1/C8H17N/c1-3-7(2)8-5-4-6-9-8/h7-9H,3-6H2,1-2H3/p+1/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.294 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: 0.194699  Sterimol/B1: 3.25799  Sterimol/B2: 3.27316  Sterimol/B3: 3.4027
  Sterimol/B4: 3.77489  Sterimol/L: 10.6473 
 
 Surface and Volume Properties
  Accessible surface: 338.198  Positive charged surface: 282.409  Negative charged surface: 55.7889  Volume: 158.75
  Hydrophobic surface: 266.65  Hydrophilic surface: 71.548
 
 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


MMs00001450
ACDBLOCKS-ZINC03732257