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MDPI-ZINC03845929

 MMsINC code: MMs02179329
Type: Neutral
Formula: C10H20N+
SMILES:   [NH2+]1CC2(CCC(C1)C2(C)C)C
InChI:   InChI=1/C10H19N/c1-9(2)8-4-5-10(9,3)7-11-6-8/h8,11H,4-7H2,1-3H3/p+1/t8-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.277 g/mol  logS: -1.62095  SlogP: 1.0059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.698117  Sterimol/B1: 2.70407  Sterimol/B2: 3.55994  Sterimol/B3: 4.32066
  Sterimol/B4: 5.4434  Sterimol/L: 8.56912 
 
 Surface and Volume Properties
  Accessible surface: 345.275  Positive charged surface: 287.726  Negative charged surface: 57.5485  Volume: 181.375
  Hydrophobic surface: 255.13  Hydrophilic surface: 90.145
 
 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


MMs02179330
MDPI-ZINC03845929