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NCID-ZINC04758535

 MMsINC code: MMs02400799
Type: Neutral
Formula: C8H18N+
SMILES:   [NH2+]1C(CC(CC1C)C)C
InChI:   InChI=1/C8H17N/c1-6-4-7(2)9-8(3)5-6/h6-9H,4-5H2,1-3H3/p+1/t7-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.9566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.239 g/mol  logS: -1.25688  SlogP: 0.7567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252804  Sterimol/B1: 2.66506  Sterimol/B2: 3.00903  Sterimol/B3: 3.27305
  Sterimol/B4: 5.79534  Sterimol/L: 9.80419 
 
 Surface and Volume Properties
  Accessible surface: 336.877  Positive charged surface: 273.826  Negative charged surface: 63.0503  Volume: 158.125
  Hydrophobic surface: 254.212  Hydrophilic surface: 82.665
 
 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


MMs02400800
NCID-ZINC04758535