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NCID-ZINC01861230

 MMsINC code: MMs02373751
Type: Neutral
Formula: C16H23N6+
SMILES:   [NH+](CCCn1nc(N)c2nc3cc(C)c(cc3nc12)C)(C)C
InChI:   InChI=1/C16H22N6/c1-10-8-12-13(9-11(10)2)19-16-14(18-12)15(17)20-22(16)7-5-6-21(3)4/h8-9H,5-7H2,1-4H3,(H2,17,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.402 g/mol  logS: -3.12192  SlogP: 0.97954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410054  Sterimol/B1: 2.70188  Sterimol/B2: 4.27706  Sterimol/B3: 4.69704
  Sterimol/B4: 6.8847  Sterimol/L: 16.4561 
 
 Surface and Volume Properties
  Accessible surface: 588.402  Positive charged surface: 462.836  Negative charged surface: 125.566  Volume: 306.125
  Hydrophobic surface: 395.094  Hydrophilic surface: 193.308
 
 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


MMs02373752
NCID-ZINC01861230