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ASINEX-ZINC04386058

 MMsINC code: MMs00330736
Type: Tautomer
Formula: C15H23N3+2
SMILES:   [nH+]1c2c(n(C)c1C[NH+]1CCCCC1C)cccc2
InChI:   InChI=1/C15H21N3/c1-12-7-5-6-10-18(12)11-15-16-13-8-3-4-9-14(13)17(15)2/h3-4,8-9,12H,5-7,10-11H2,1-2H3/p+2/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.37 g/mol  logS: -2.43444  SlogP: 1.5753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166651  Sterimol/B1: 2.60431  Sterimol/B2: 2.64612  Sterimol/B3: 5.56741
  Sterimol/B4: 5.64391  Sterimol/L: 14.3078 
 
 Surface and Volume Properties
  Accessible surface: 495.234  Positive charged surface: 382.88  Negative charged surface: 112.354  Volume: 268.125
  Hydrophobic surface: 407.618  Hydrophilic surface: 87.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs00330735
ASINEX-ZINC04386058