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NCID-ZINC01725791

 MMsINC code: MMs02349571
Type: Tautomer
Formula: C16H31N
SMILES:   N1(CCCC1)C1CCCCCCCCCCC1
InChI:   InChI=1/C16H31N/c1-2-4-6-8-12-16(13-9-7-5-3-1)17-14-10-11-15-17/h16H,1-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=512.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.431 g/mol  logS: -4.60327  SlogP: 4.7555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.501449  Sterimol/B1: 3.09672  Sterimol/B2: 4.20027  Sterimol/B3: 4.22427
  Sterimol/B4: 6.83618  Sterimol/L: 10.1309 
 
 Surface and Volume Properties
  Accessible surface: 428.964  Positive charged surface: 346.052  Negative charged surface: 82.9116  Volume: 263.625
  Hydrophobic surface: 427.619  Hydrophilic surface: 1.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Parent related molecule:


MMs02349570
NCID-ZINC01725791