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NCID-ZINC01676243

 MMsINC code: MMs02311476
Type: Neutral
Formula: C17H36N2+2
SMILES:   [NH+](CCCC([NH+]1CC2C(CCCC2)C1)C)(CC)CC
InChI:   InChI=1/C17H34N2/c1-4-18(5-2)12-8-9-15(3)19-13-16-10-6-7-11-17(16)14-19/h15-17H,4-14H2,1-3H3/p+2/t15-,16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.489 g/mol  logS: -2.60703  SlogP: 0.7847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692811  Sterimol/B1: 2.84604  Sterimol/B2: 3.33973  Sterimol/B3: 4.31844
  Sterimol/B4: 5.91356  Sterimol/L: 16.2593 
 
 Surface and Volume Properties
  Accessible surface: 575.231  Positive charged surface: 490.628  Negative charged surface: 84.6027  Volume: 322.875
  Hydrophobic surface: 479.644  Hydrophilic surface: 95.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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


MMs02311477
NCID-ZINC01676243