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IBS-ZINC02202010

 MMsINC code: MMs01800932
Type: Neutral
Formula: C22H31N5O5
SMILES:   O(CC(O)Cn1c2c(nc1NCCCOC(C)C)N(C)C(=O)NC2=O)c1cc(ccc1)C
InChI:   InChI=1/C22H31N5O5/c1-14(2)31-10-6-9-23-21-24-19-18(20(29)25-22(30)26(19)4)27(21)12-16(28)13-32-17-8-5-7-15(3)11-17/h5,7-8,11,14,16,28H,6,9-10,12-13H2,1-4H3,(H,23,24)(H,25,29,30)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.52 g/mol  logS: -4.30745  SlogP: 2.42442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609407  Sterimol/B1: 2.38188  Sterimol/B2: 3.22683  Sterimol/B3: 5.92601
  Sterimol/B4: 12.3523  Sterimol/L: 19.6266 
 
 Surface and Volume Properties
  Accessible surface: 798.134  Positive charged surface: 567.817  Negative charged surface: 230.317  Volume: 427.75
  Hydrophobic surface: 573.553  Hydrophilic surface: 224.581
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.