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ASINEX-ZINC04850376

 MMsINC code: MMs00381729
Type: Ionized
Formula: C20H31N6+
SMILES:   [NH+]1(CCN(CC1)C(c1ccccc1)c1nnnn1C(CC)(C)C)CC=C
InChI:   InChI=1/C20H30N6/c1-5-12-24-13-15-25(16-14-24)18(17-10-8-7-9-11-17)19-21-22-23-26(19)20(3,4)6-2/h5,7-11,18H,1,6,12-16H2,2-4H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.51 g/mol  logS: -2.40261  SlogP: 1.7011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133273  Sterimol/B1: 2.17985  Sterimol/B2: 3.27248  Sterimol/B3: 5.65686
  Sterimol/B4: 10.4991  Sterimol/L: 15.7391 
 
 Surface and Volume Properties
  Accessible surface: 640.214  Positive charged surface: 424.679  Negative charged surface: 182.596  Volume: 380.75
  Hydrophobic surface: 501.449  Hydrophilic surface: 138.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs00381727
ASINEX-ZINC04850376