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MAYBRIDGE-ZINC00162771

 MMsINC code: MMs02144485
Type: Neutral
Formula: C10H18N2+2
SMILES:   [NH3+]Cc1cc(C[NH3+])c(cc1C)C
InChI:   InChI=1/C10H16N2/c1-7-3-8(2)10(6-12)4-9(7)5-11/h3-4H,5-6,11-12H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.268 g/mol  logS: -1.61378  SlogP: 0.32004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10096  Sterimol/B1: 2.51328  Sterimol/B2: 2.55871  Sterimol/B3: 3.56315
  Sterimol/B4: 5.49591  Sterimol/L: 10.7978 
 
 Surface and Volume Properties
  Accessible surface: 393.162  Positive charged surface: 313.615  Negative charged surface: 79.5466  Volume: 189.875
  Hydrophobic surface: 246.294  Hydrophilic surface: 146.868
 
 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


MMs02144486
MAYBRIDGE-ZINC00162771