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IBS-ZINC06664464

 MMsINC code: MMs01963675
Type: Neutral
Formula: C21H25N6+
SMILES:   [nH+]1ccn(c1)CCCNc1ncnc2n(c(C)c(c12)C)-c1ccc(cc1)C
InChI:   InChI=1/C21H24N6/c1-15-5-7-18(8-6-15)27-17(3)16(2)19-20(24-13-25-21(19)27)23-9-4-11-26-12-10-22-14-26/h5-8,10,12-14H,4,9,11H2,1-3H3,(H,23,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.473 g/mol  logS: -5.05802  SlogP: 3.72996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237523  Sterimol/B1: 3.36063  Sterimol/B2: 3.74819  Sterimol/B3: 4.40629
  Sterimol/B4: 5.79566  Sterimol/L: 21.1757 
 
 Surface and Volume Properties
  Accessible surface: 675.276  Positive charged surface: 523.941  Negative charged surface: 145.099  Volume: 373.5
  Hydrophobic surface: 502.082  Hydrophilic surface: 173.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01963676
IBS-ZINC06664464