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IFLAB-ZINC00150093

 MMsINC code: MMs01976098
Type: Neutral
Formula: C12H23N4+
SMILES:   [NH+](CCNc1nc(cc(n1)C)C)(CC)CC
InChI:   InChI=1/C12H22N4/c1-5-16(6-2)8-7-13-12-14-10(3)9-11(4)15-12/h9H,5-8H2,1-4H3,(H,13,14,15)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.9512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.344 g/mol  logS: -1.84064  SlogP: 0.43004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700835  Sterimol/B1: 2.01904  Sterimol/B2: 3.83128  Sterimol/B3: 5.31621
  Sterimol/B4: 5.49679  Sterimol/L: 15.0846 
 
 Surface and Volume Properties
  Accessible surface: 513.325  Positive charged surface: 401.499  Negative charged surface: 111.827  Volume: 250
  Hydrophobic surface: 402.176  Hydrophilic surface: 111.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01976099
IFLAB-ZINC00150093