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IBS-ZINC05163886

 MMsINC code: MMs01926426
Type: Neutral
Formula: C15H26N6O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)NC(CC)C)N1CC(CC(C1)C)C
InChI:   InChI=1/C15H26N6O2/c1-5-11(4)17-15-18-13(16)12(21(22)23)14(19-15)20-7-9(2)6-10(3)8-20/h9-11H,5-8H2,1-4H3,(H3,16,17,18,19)/t9-,10+,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.413 g/mol  logS: -3.76086  SlogP: 2.6597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183022  Sterimol/B1: 2.41103  Sterimol/B2: 3.4294  Sterimol/B3: 5.96509
  Sterimol/B4: 8.06685  Sterimol/L: 14.1881 
 
 Surface and Volume Properties
  Accessible surface: 592.894  Positive charged surface: 418.704  Negative charged surface: 174.189  Volume: 317
  Hydrophobic surface: 346.047  Hydrophilic surface: 246.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.