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IBS-ZINC06669813

 MMsINC code: MMs01965177
Type: Neutral
Formula: C20H26N5+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2n(Cc3ccccc3)c(C)c(c12)C)C
InChI:   InChI=1/C20H25N5/c1-15-16(2)25(13-17-7-5-4-6-8-17)20-18(15)19(21-14-22-20)24-11-9-23(3)10-12-24/h4-8,14H,9-13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.463 g/mol  logS: -4.21148  SlogP: 1.69754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932957  Sterimol/B1: 2.88092  Sterimol/B2: 3.86214  Sterimol/B3: 3.94676
  Sterimol/B4: 7.44636  Sterimol/L: 17.0273 
 
 Surface and Volume Properties
  Accessible surface: 594.696  Positive charged surface: 459.612  Negative charged surface: 130.377  Volume: 354.5
  Hydrophobic surface: 479.853  Hydrophilic surface: 114.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01965178
IBS-ZINC06669813