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NCID-ZINC05801357

 MMsINC code: MMs02497882
Type: Neutral
Formula: C21H25N5O6
SMILES:   O=C1NC(=NC=2NCCC(C1=2)CCc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
InChI:   InChI=1/C21H25N5O6/c22-21-25-17-16(19(30)26-21)12(9-10-23-17)4-1-11-2-5-13(6-3-11)18(29)24-14(20(31)32)7-8-15(27)28/h2-3,5-6,12,14H,1,4,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.46 g/mol  logS: -3.73173  SlogP: -0.06743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332668  Sterimol/B1: 2.21508  Sterimol/B2: 2.81864  Sterimol/B3: 4.49268
  Sterimol/B4: 8.6389  Sterimol/L: 18.9303 
 
 Surface and Volume Properties
  Accessible surface: 726.454  Positive charged surface: 482.919  Negative charged surface: 243.535  Volume: 395.25
  Hydrophobic surface: 309.916  Hydrophilic surface: 416.538
 
 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


MMs02497883
NCID-ZINC05801357