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NCID-ZINC04430517

 MMsINC code: MMs02388263
Type: Neutral
Formula: C19H24N4O6
SMILES:   O=C1NC(=O)N=C2N(c3cc(CC)c(cc3N=C12)CC)CC(O)C(O)C(O)CO
InChI:   InChI=1/C19H24N4O6/c1-3-9-5-11-12(6-10(9)4-2)23(7-13(25)16(27)14(26)8-24)17-15(20-11)18(28)22-19(29)21-17/h5-6,13-14,16,24-27H,3-4,7-8H2,1-2H3,(H,22,28,29)/t13-,14+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.423 g/mol  logS: -4.11303  SlogP: -0.57286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618304  Sterimol/B1: 2.45155  Sterimol/B2: 3.90954  Sterimol/B3: 4.98693
  Sterimol/B4: 8.54446  Sterimol/L: 16.2153 
 
 Surface and Volume Properties
  Accessible surface: 626.054  Positive charged surface: 403.358  Negative charged surface: 222.695  Volume: 360.75
  Hydrophobic surface: 280.6  Hydrophilic surface: 345.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.