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IBS-ZINC06662717

 MMsINC code: MMs01963108
Type: Ionized
Formula: C21H29N6O+
SMILES:   O1CC[NH+](CC1)CCCn1c2ncnc(NCc3cccnc3)c2c(C)c1C
InChI:   InChI=1/C21H28N6O/c1-16-17(2)27(8-4-7-26-9-11-28-12-10-26)21-19(16)20(24-15-25-21)23-14-18-5-3-6-22-13-18/h3,5-6,13,15H,4,7-12,14H2,1-2H3,(H,23,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.504 g/mol  logS: -3.1668  SlogP: 1.89324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437952  Sterimol/B1: 2.83363  Sterimol/B2: 3.23819  Sterimol/B3: 4.5072
  Sterimol/B4: 7.25058  Sterimol/L: 21.219 
 
 Surface and Volume Properties
  Accessible surface: 692.803  Positive charged surface: 557.087  Negative charged surface: 130.363  Volume: 390.125
  Hydrophobic surface: 571.402  Hydrophilic surface: 121.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01963107
IBS-ZINC06662717