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ASINEX-ZINC01330591

 MMsINC code: MMs00237327
Type: Neutral
Formula: C22H28N5+
SMILES:   [NH+]1(CCC(CC1)C)C(c1ccc(cc1)C)c1nnnn1Cc1ccccc1
InChI:   InChI=1/C22H27N5/c1-17-8-10-20(11-9-17)21(26-14-12-18(2)13-15-26)22-23-24-25-27(22)16-19-6-4-3-5-7-19/h3-11,18,21H,12-16H2,1-2H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.501 g/mol  logS: -4.18744  SlogP: 2.79592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138405  Sterimol/B1: 2.25938  Sterimol/B2: 3.93719  Sterimol/B3: 4.28479
  Sterimol/B4: 9.41676  Sterimol/L: 15.7871 
 
 Surface and Volume Properties
  Accessible surface: 601.053  Positive charged surface: 417.107  Negative charged surface: 151.012  Volume: 378.75
  Hydrophobic surface: 532.636  Hydrophilic surface: 68.417
 
 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


MMs00237328
ASINEX-ZINC01330591