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ASINEX-ZINC04230591

 MMsINC code: MMs00319781
Type: Neutral
Formula: C22H29N6+
SMILES:   [NH+]1(CCCCC1)C(c1cc2c(nccc2)cc1)c1nnnn1C1CCCCC1
InChI:   InChI=1/C22H28N6/c1-3-9-19(10-4-1)28-22(24-25-26-28)21(27-14-5-2-6-15-27)18-11-12-20-17(16-18)8-7-13-23-20/h7-8,11-13,16,19,21H,1-6,9-10,14-15H2/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.516 g/mol  logS: -3.49008  SlogP: 3.0757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165297  Sterimol/B1: 2.74666  Sterimol/B2: 2.97939  Sterimol/B3: 5.74054
  Sterimol/B4: 10.1084  Sterimol/L: 14.807 
 
 Surface and Volume Properties
  Accessible surface: 628.525  Positive charged surface: 449.901  Negative charged surface: 142.767  Volume: 384.5
  Hydrophobic surface: 572.204  Hydrophilic surface: 56.321
 
 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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Ions/Tautomers related molecules


MMs00319782
ASINEX-ZINC04230591