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IBS-ZINC05180081

 MMsINC code: MMs01927850
Type: Neutral
Formula: C17H22N6O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)NCc1ccccc1)N1CC(CCC1)C
InChI:   InChI=1/C17H22N6O2/c1-12-6-5-9-22(11-12)16-14(23(24)25)15(18)20-17(21-16)19-10-13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3,(H3,18,19,20,21)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.403 g/mol  logS: -4.4708  SlogP: 3.0818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10563  Sterimol/B1: 2.26207  Sterimol/B2: 2.46607  Sterimol/B3: 6.01505
  Sterimol/B4: 8.66982  Sterimol/L: 15.7095 
 
 Surface and Volume Properties
  Accessible surface: 618.12  Positive charged surface: 410.359  Negative charged surface: 207.762  Volume: 323.5
  Hydrophobic surface: 408.873  Hydrophilic surface: 209.247
 
 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.