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IBS-ZINC05180173

 MMsINC code: MMs01927880
Type: Neutral
Formula: C19H26N6O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)NCc1ccc(cc1)C)N1CC(CC(C1)C)C
InChI:   InChI=1/C19H26N6O2/c1-12-4-6-15(7-5-12)9-21-19-22-17(20)16(25(26)27)18(23-19)24-10-13(2)8-14(3)11-24/h4-7,13-14H,8-11H2,1-3H3,(H3,20,21,22,23)/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.457 g/mol  logS: -5.14649  SlogP: 3.63622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113293  Sterimol/B1: 2.14741  Sterimol/B2: 4.8668  Sterimol/B3: 4.87731
  Sterimol/B4: 8.73513  Sterimol/L: 16.909 
 
 Surface and Volume Properties
  Accessible surface: 665.965  Positive charged surface: 450.267  Negative charged surface: 215.699  Volume: 362
  Hydrophobic surface: 444.775  Hydrophilic surface: 221.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.