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IBS-ZINC05219538

 MMsINC code: MMs01932770
Type: Neutral
Formula: C19H26N6O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)NCCc1ccccc1)N1CC(CC(C1)C)C
InChI:   InChI=1/C19H26N6O2/c1-13-10-14(2)12-24(11-13)18-16(25(26)27)17(20)22-19(23-18)21-9-8-15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3,(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)=76.1065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.457 g/mol  logS: -4.73404  SlogP: 3.10387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994807  Sterimol/B1: 2.37001  Sterimol/B2: 2.45112  Sterimol/B3: 7.27868
  Sterimol/B4: 7.37426  Sterimol/L: 18.2686 
 
 Surface and Volume Properties
  Accessible surface: 671.267  Positive charged surface: 450.734  Negative charged surface: 220.533  Volume: 364.375
  Hydrophobic surface: 440.974  Hydrophilic surface: 230.293
 
 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.