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NCID-ZINC01656373

 MMsINC code: MMs02294887
Type: Neutral
Formula: C9H17N2+
SMILES:   [NH+](CC(n1cccc1)C)(C)C
InChI:   InChI=1/C9H16N2/c1-9(8-10(2)3)11-6-4-5-7-11/h4-7,9H,8H2,1-3H3/p+1/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.249 g/mol  logS: 0.07718  SlogP: 0.2891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.338826  Sterimol/B1: 2.2748  Sterimol/B2: 3.54271  Sterimol/B3: 3.67967
  Sterimol/B4: 6.45327  Sterimol/L: 9.70485 
 
 Surface and Volume Properties
  Accessible surface: 379.601  Positive charged surface: 291.079  Negative charged surface: 88.5218  Volume: 182.375
  Hydrophobic surface: 288.373  Hydrophilic surface: 91.228
 
 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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Ions/Tautomers related molecules


MMs02294888
NCID-ZINC01656373