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ASINEX-ZINC04847738

 MMsINC code: MMs00377852
Type: Neutral
Formula: C19H30N5+
SMILES:   [NH+]1(CCC(CC1)C)C(c1ccc(cc1)C)c1nnnn1C(C)(C)C
InChI:   InChI=1/C19H29N5/c1-14-6-8-16(9-7-14)17(23-12-10-15(2)11-13-23)18-20-21-22-24(18)19(3,4)5/h6-9,15,17H,10-13H2,1-5H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.484 g/mol  logS: -3.40117  SlogP: 2.54772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164064  Sterimol/B1: 2.236  Sterimol/B2: 3.60703  Sterimol/B3: 4.77993
  Sterimol/B4: 10.9501  Sterimol/L: 13.5469 
 
 Surface and Volume Properties
  Accessible surface: 593.657  Positive charged surface: 402.099  Negative charged surface: 158.25  Volume: 353.625
  Hydrophobic surface: 500.276  Hydrophilic surface: 93.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00377853
ASINEX-ZINC04847738