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ASINEX-ZINC04849721

 MMsINC code: MMs00380239
Type: Ionized
Formula: C22H33N6+
SMILES:   [NH+]1(CCN(CC1)C(c1ccc(cc1)C)c1nnnn1C1CCCCC1)CC=C
InChI:   InChI=1/C22H32N6/c1-3-13-26-14-16-27(17-15-26)21(19-11-9-18(2)10-12-19)22-23-24-25-28(22)20-7-5-4-6-8-20/h3,9-12,20-21H,1,4-8,13-17H2,2H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.548 g/mol  logS: -3.16427  SlogP: 2.15362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107022  Sterimol/B1: 2.15684  Sterimol/B2: 3.71518  Sterimol/B3: 5.13097
  Sterimol/B4: 10.4299  Sterimol/L: 17.2202 
 
 Surface and Volume Properties
  Accessible surface: 680.408  Positive charged surface: 488.557  Negative charged surface: 158.915  Volume: 404.5
  Hydrophobic surface: 586.013  Hydrophilic surface: 94.395
 
 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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Parent related molecule:


MMs00380237
ASINEX-ZINC04849721