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FRINTON-ZINC01566645

 MMsINC code: MMs01727851
Type: Tautomer
Formula: C12H23N
SMILES:   NC1CCCCC1C1CCCCC1
InChI:   InChI=1/C12H23N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h10-12H,1-9,13H2/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.323 g/mol  logS: -3.42887  SlogP: 3.0842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184357  Sterimol/B1: 3.18026  Sterimol/B2: 3.75728  Sterimol/B3: 4.15483
  Sterimol/B4: 4.65762  Sterimol/L: 11.887 
 
 Surface and Volume Properties
  Accessible surface: 393.991  Positive charged surface: 322.209  Negative charged surface: 71.7824  Volume: 208.625
  Hydrophobic surface: 345.551  Hydrophilic surface: 48.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs01727850
FRINTON-ZINC01566645