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ASINEX-ZINC01585537

 MMsINC code: MMs00255361
Type: Neutral
Formula: C9H20N+
SMILES:   [NH2+]1CCC(CC1)C(C)(C)C
InChI:   InChI=1/C9H19N/c1-9(2,3)8-4-6-10-7-5-8/h8,10H,4-7H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.266 g/mol  logS: -2.14812  SlogP: 1.0059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231855  Sterimol/B1: 2.41106  Sterimol/B2: 2.55602  Sterimol/B3: 4.10306
  Sterimol/B4: 4.89695  Sterimol/L: 9.95551 
 
 Surface and Volume Properties
  Accessible surface: 352.212  Positive charged surface: 300.437  Negative charged surface: 51.7747  Volume: 177.125
  Hydrophobic surface: 252.952  Hydrophilic surface: 99.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs00255362
ASINEX-ZINC01585537