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IBS-ZINC05164052

 MMsINC code: MMs01926529
Type: Neutral
Formula: C15H26N6O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)NCCC(C)C)N1CC(CCC1)C
InChI:   InChI=1/C15H26N6O2/c1-10(2)6-7-17-15-18-13(16)12(21(22)23)14(19-15)20-8-4-5-11(3)9-20/h10-11H,4-9H2,1-3H3,(H3,16,17,18,19)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.413 g/mol  logS: -4.26232  SlogP: 2.6613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791453  Sterimol/B1: 2.36576  Sterimol/B2: 2.44808  Sterimol/B3: 6.04642
  Sterimol/B4: 7.9523  Sterimol/L: 16.4995 
 
 Surface and Volume Properties
  Accessible surface: 608.75  Positive charged surface: 441.744  Negative charged surface: 167.006  Volume: 316.625
  Hydrophobic surface: 358.206  Hydrophilic surface: 250.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.