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NCID-ZINC01689616

MMsINC code: MMs02322087

Type: Neutral
Formula: C21H26N6O5
SMILES:   OC(=O)C(NC(=O)c1ccc(NCC2Cc3c(nc(nc3N)N)CC2)cc1)CCC(O)=O
InChI:   InChI=1/C21H26N6O5/c22-18-14-9-11(1-6-15(14)26-21(23)27-18)10-24-13-4-2-12(3-5-13)19(30)25-16(20(31)32)7-8-17(28)29/h2-5,11,16,24H,1,6-10H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)/t11-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=33.8372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.476 g/mol  logS: -3.10472  SlogP: 0.90574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603272  Sterimol/B1: 2.25924  Sterimol/B2: 3.94317  Sterimol/B3: 5.38417
  Sterimol/B4: 8.4628  Sterimol/L: 21.6352 
 
 Surface and Volume Properties
  Accessible surface: 744.66  Positive charged surface: 498.365  Negative charged surface: 246.295  Volume: 399
  Hydrophobic surface: 339.681  Hydrophilic surface: 404.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs02322088
NCID-ZINC01689616