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IBS-ZINC04311842

 MMsINC code: MMs01884084
Type: Neutral
Formula: C11H26N2+2
SMILES:   [NH+](C)(C)C1(CC([NH+](CC1C)C)C)C
InChI:   InChI=1/C11H24N2/c1-9-8-13(6)10(2)7-11(9,3)12(4)5/h9-10H,7-8H2,1-6H3/p+2/t9-,10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.343 g/mol  logS: -0.74611  SlogP: -1.1674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240831  Sterimol/B1: 2.49083  Sterimol/B2: 2.9832  Sterimol/B3: 4.46523
  Sterimol/B4: 6.26613  Sterimol/L: 11.2937 
 
 Surface and Volume Properties
  Accessible surface: 407.997  Positive charged surface: 360.63  Negative charged surface: 47.3668  Volume: 227.75
  Hydrophobic surface: 288.581  Hydrophilic surface: 119.416
 
 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


MMs01884085
IBS-ZINC04311842