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IBS-ZINC05461104

 MMsINC code: MMs01950702
Type: Neutral
Formula: C19H26N6O4
SMILES:   O(CC(O)Cn1c2c(nc1NCCN)N(C)C(=O)N(C)C2=O)c1cc(ccc1)C
InChI:   InChI=1/C19H26N6O4/c1-12-5-4-6-14(9-12)29-11-13(26)10-25-15-16(22-18(25)21-8-7-20)23(2)19(28)24(3)17(15)27/h4-6,9,13,26H,7-8,10-11,20H2,1-3H3,(H,21,22)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.455 g/mol  logS: -2.89399  SlogP: 0.91022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647565  Sterimol/B1: 2.41619  Sterimol/B2: 5.88497  Sterimol/B3: 6.70749
  Sterimol/B4: 8.26527  Sterimol/L: 18.169 
 
 Surface and Volume Properties
  Accessible surface: 704.495  Positive charged surface: 527.348  Negative charged surface: 177.148  Volume: 377.625
  Hydrophobic surface: 507.345  Hydrophilic surface: 197.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01950703
IBS-ZINC05461104