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ASINEX-ZINC01330476

 MMsINC code: MMs00237275
Type: Neutral
Formula: C22H28N5+
SMILES:   [NH+]1(CCC(CC1)C)C(c1ccccc1)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C22H27N5/c1-18-12-15-26(16-13-18)21(20-10-6-3-7-11-20)22-23-24-25-27(22)17-14-19-8-4-2-5-9-19/h2-11,18,21H,12-17H2,1H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.501 g/mol  logS: -3.77499  SlogP: 2.68187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132535  Sterimol/B1: 3.16214  Sterimol/B2: 4.71859  Sterimol/B3: 5.71608
  Sterimol/B4: 6.00615  Sterimol/L: 16.6347 
 
 Surface and Volume Properties
  Accessible surface: 625.78  Positive charged surface: 402.603  Negative charged surface: 189.334  Volume: 380.625
  Hydrophobic surface: 560.212  Hydrophilic surface: 65.568
 
 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


MMs00237276
ASINEX-ZINC01330476