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IBS-ZINC06759161

 MMsINC code: MMs01969317
Type: Neutral
Formula: C21H27N6+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2n(ncc12)Cc1ccc(cc1)C)CC(C)=C
InChI:   InChI=1/C21H26N6/c1-16(2)13-25-8-10-26(11-9-25)20-19-12-24-27(21(19)23-15-22-20)14-18-6-4-17(3)5-7-18/h4-7,12,15H,1,8-11,13-14H2,2-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.489 g/mol  logS: -4.24498  SlogP: 1.73042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107239  Sterimol/B1: 2.47176  Sterimol/B2: 2.54318  Sterimol/B3: 6.06188
  Sterimol/B4: 7.94962  Sterimol/L: 18.1766 
 
 Surface and Volume Properties
  Accessible surface: 667.261  Positive charged surface: 494.747  Negative charged surface: 167.392  Volume: 377.625
  Hydrophobic surface: 527.785  Hydrophilic surface: 139.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01969318
IBS-ZINC06759161