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PUBCHEM-ZINC05163086

 MMsINC code: MMs03218641
Type: Neutral
Formula: C18H27N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2nc(OCCC3CCCCC3)nc(N)c2nc1
InChI:   InChI=1/C18H27N5O5/c19-15-12-16(22-18(21-15)27-7-6-10-4-2-1-3-5-10)23(9-20-12)17-14(26)13(25)11(8-24)28-17/h9-11,13-14,17,24-26H,1-8H2,(H2,19,21,22)/t11-,13-,14-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.444 g/mol  logS: -4.61784  SlogP: 0.4647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030871  Sterimol/B1: 3.1873  Sterimol/B2: 3.53395  Sterimol/B3: 3.87239
  Sterimol/B4: 7.19981  Sterimol/L: 20.7642 
 
 Surface and Volume Properties
  Accessible surface: 678.916  Positive charged surface: 546.007  Negative charged surface: 132.909  Volume: 360
  Hydrophobic surface: 403.444  Hydrophilic surface: 275.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03218642
PUBCHEM-ZINC05163086