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ASINEX-ZINC04910266

 MMsINC code: MMs00403427
Type: Ionized
Formula: C20H29N6O+
SMILES:   O=C(NC1CC[NH+](CC1)Cc1nnnn1C1CCCC1)c1ccccc1C
InChI:   InChI=1/C20H28N6O/c1-15-6-2-5-9-18(15)20(27)21-16-10-12-25(13-11-16)14-19-22-23-24-26(19)17-7-3-4-8-17/h2,5-6,9,16-17H,3-4,7-8,10-14H2,1H3,(H,21,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.493 g/mol  logS: -2.83104  SlogP: 1.43582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451762  Sterimol/B1: 1.97507  Sterimol/B2: 3.149  Sterimol/B3: 4.82929
  Sterimol/B4: 6.84698  Sterimol/L: 20.8407 
 
 Surface and Volume Properties
  Accessible surface: 671.39  Positive charged surface: 457.468  Negative charged surface: 180.327  Volume: 372.25
  Hydrophobic surface: 595.195  Hydrophilic surface: 76.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00403426
ASINEX-ZINC04910266