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AURORAFEINCHEMIE-ZINC04701659

 MMsINC code: MMs00470296
Type: Neutral
Formula: C16H32N2+2
SMILES:   [N+](C)(C)(C)C1C\C=C/CC([N+](C)(C)C)C\C=C/C1
InChI:   InChI=1/C16H32N2/c1-17(2,3)15-11-7-9-13-16(18(4,5)6)14-10-8-12-15/h7-10,15-16H,11-14H2,1-6H3/q+2/b9-7-,10-8-/t15-,16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.446 g/mol  logS: 0.18628  SlogP: 2.8224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126793  Sterimol/B1: 2.53654  Sterimol/B2: 2.98518  Sterimol/B3: 4.05362
  Sterimol/B4: 5.39974  Sterimol/L: 13.0524 
 
 Surface and Volume Properties
  Accessible surface: 473.061  Positive charged surface: 408.666  Negative charged surface: 64.3951  Volume: 291.5
  Hydrophobic surface: 332.362  Hydrophilic surface: 140.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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: no related molecules available.