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IBS-ZINC02215149

 MMsINC code: MMs01805343
Type: Neutral
Formula: C22H30N4O4
SMILES:   O(C(=O)c1c2nc3c(nc2n(CCCOCCCC)c1N)cccc3)C(COC)C
InChI:   InChI=1/C22H30N4O4/c1-4-5-12-29-13-8-11-26-20(23)18(22(27)30-15(2)14-28-3)19-21(26)25-17-10-7-6-9-16(17)24-19/h6-7,9-10,15H,4-5,8,11-14,23H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.506 g/mol  logS: -4.81874  SlogP: 3.8316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115294  Sterimol/B1: 3.25233  Sterimol/B2: 3.96316  Sterimol/B3: 6.10356
  Sterimol/B4: 10.2921  Sterimol/L: 19.2047 
 
 Surface and Volume Properties
  Accessible surface: 779.296  Positive charged surface: 578.655  Negative charged surface: 200.641  Volume: 411.875
  Hydrophobic surface: 621.38  Hydrophilic surface: 157.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.