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IBS-ZINC05346120

 MMsINC code: MMs01941766
Type: Neutral
Formula: C20H29N6+
SMILES:   [NH+](CCCNc1ncnc2n(c(C)c(c12)C)-c1ccncc1)(CC)CC
InChI:   InChI=1/C20H28N6/c1-5-25(6-2)13-7-10-22-19-18-15(3)16(4)26(20(18)24-14-23-19)17-8-11-21-12-9-17/h8-9,11-12,14H,5-7,10,13H2,1-4H3,(H,22,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.494 g/mol  logS: -3.5857  SlogP: 2.15904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411289  Sterimol/B1: 2.42538  Sterimol/B2: 2.96428  Sterimol/B3: 5.08714
  Sterimol/B4: 7.26231  Sterimol/L: 19.2053 
 
 Surface and Volume Properties
  Accessible surface: 669.137  Positive charged surface: 519.068  Negative charged surface: 145.543  Volume: 372.875
  Hydrophobic surface: 527.915  Hydrophilic surface: 141.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01941767
IBS-ZINC05346120