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NCID-ZINC04918978

 MMsINC code: MMs02416202
Type: Tautomer
Formula: C11H23N
SMILES:   N(C)C1CCCCCCCCC1
InChI:   InChI=1/C11H23N/c1-12-11-9-7-5-3-2-4-6-8-10-11/h11-12H,2-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.312 g/mol  logS: -2.8895  SlogP: 3.0989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.378062  Sterimol/B1: 2.54724  Sterimol/B2: 4.55945  Sterimol/B3: 4.7348
  Sterimol/B4: 4.9642  Sterimol/L: 9.67081 
 
 Surface and Volume Properties
  Accessible surface: 371.603  Positive charged surface: 299.489  Negative charged surface: 72.1139  Volume: 197.5
  Hydrophobic surface: 369.513  Hydrophilic surface: 2.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs02416201
NCID-ZINC04918978