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ASINEX-ZINC00257554

 MMsINC code: MMs00101017
Type: Tautomer
Formula: C14H27N3+2
SMILES:   [NH+]1(CC[NH+](CC1)C(CC)C)Cc1n(ccc1)C
InChI:   InChI=1/C14H25N3/c1-4-13(2)17-10-8-16(9-11-17)12-14-6-5-7-15(14)3/h5-7,13H,4,8-12H2,1-3H3/p+2/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.391 g/mol  logS: -0.60062  SlogP: -0.2674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127857  Sterimol/B1: 2.8475  Sterimol/B2: 3.08428  Sterimol/B3: 4.7353
  Sterimol/B4: 5.17822  Sterimol/L: 13.9659 
 
 Surface and Volume Properties
  Accessible surface: 501.412  Positive charged surface: 396.199  Negative charged surface: 105.213  Volume: 275
  Hydrophobic surface: 406.499  Hydrophilic surface: 94.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00101016
ASINEX-ZINC00257554