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AURORAFEINCHEMIE-ZINC06780140

 MMsINC code: MMs00481818
Type: Neutral
Formula: C9H20N+
SMILES:   [NH3+]C1CCCC1CC(C)C
InChI:   InChI=1/C9H19N/c1-7(2)6-8-4-3-5-9(8)10/h7-9H,3-6,10H2,1-2H3/p+1/t8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.7736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.266 g/mol  logS: -1.96086  SlogP: 1.4431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174803  Sterimol/B1: 2.53091  Sterimol/B2: 2.57157  Sterimol/B3: 4.07186
  Sterimol/B4: 4.97256  Sterimol/L: 10.8949 
 
 Surface and Volume Properties
  Accessible surface: 369.167  Positive charged surface: 305.427  Negative charged surface: 63.7397  Volume: 174.25
  Hydrophobic surface: 277.397  Hydrophilic surface: 91.77
 
 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


MMs00481819
AURORAFEINCHEMIE-ZINC06780140