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CHEMBRIDGE-ZINC04989017

 MMsINC code: MMs00821134
Type: Neutral
Formula: C17H32N2+2
SMILES:   [NH+](CC=1C2CC(CC=1)C2(C)C)(C)C1CC[NH+](CC1)C
InChI:   InChI=1/C17H30N2/c1-17(2)14-6-5-13(16(17)11-14)12-19(4)15-7-9-18(3)10-8-15/h5,14-16H,6-12H2,1-4H3/p+2/t14-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=56.5398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.457 g/mol  logS: -3.10552  SlogP: 0.1706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098023  Sterimol/B1: 2.53648  Sterimol/B2: 3.13971  Sterimol/B3: 4.45696
  Sterimol/B4: 5.74698  Sterimol/L: 16.1094 
 
 Surface and Volume Properties
  Accessible surface: 541.965  Positive charged surface: 423.847  Negative charged surface: 53.6551  Volume: 310.375
  Hydrophobic surface: 434.146  Hydrophilic surface: 107.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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


MMs00821135
CHEMBRIDGE-ZINC04989017