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NCID-ZINC01725791

 MMsINC code: MMs02349570
Type: Neutral
Formula: C16H32N+
SMILES:   [NH+]1(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/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.439 g/mol  logS: -4.57888  SlogP: 3.3384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182503  Sterimol/B1: 3.20564  Sterimol/B2: 4.65421  Sterimol/B3: 4.8451
  Sterimol/B4: 5.45093  Sterimol/L: 12.9558 
 
 Surface and Volume Properties
  Accessible surface: 481.093  Positive charged surface: 415.943  Negative charged surface: 65.1496  Volume: 288.125
  Hydrophobic surface: 461.758  Hydrophilic surface: 19.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs02349571
NCID-ZINC01725791