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FRINTON-ZINC01566645

 MMsINC code: MMs01727850
Type: Neutral
Formula: C12H24N+
SMILES:   [NH3+]C1CCCCC1C1CCCCC1
InChI:   InChI=1/C12H23N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h10-12H,1-9,13H2/p+1/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.2528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.331 g/mol  logS: -3.40448  SlogP: 2.3674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173753  Sterimol/B1: 3.23604  Sterimol/B2: 3.91432  Sterimol/B3: 3.96305
  Sterimol/B4: 4.58398  Sterimol/L: 12.1967 
 
 Surface and Volume Properties
  Accessible surface: 408.107  Positive charged surface: 354.629  Negative charged surface: 53.4782  Volume: 215.875
  Hydrophobic surface: 352.854  Hydrophilic surface: 55.253
 
 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


MMs01727851
FRINTON-ZINC01566645