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NCID-ZINC01607299

 MMsINC code: MMs02259112
Type: Neutral
Formula: C17H32N+
SMILES:   [NH+]1(CCCCC1)C1CCC(CC1)C1CCCCC1
InChI:   InChI=1/C17H31N/c1-3-7-15(8-4-1)16-9-11-17(12-10-16)18-13-5-2-6-14-18/h15-17H,1-14H2/p+1/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.45 g/mol  logS: -4.67861  SlogP: 3.1943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17344  Sterimol/B1: 3.30596  Sterimol/B2: 3.63502  Sterimol/B3: 3.69818
  Sterimol/B4: 5.28597  Sterimol/L: 14.5177 
 
 Surface and Volume Properties
  Accessible surface: 507.22  Positive charged surface: 438.36  Negative charged surface: 68.8604  Volume: 289.875
  Hydrophobic surface: 497.74  Hydrophilic surface: 9.48
 
 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


MMs02259113
NCID-ZINC01607299