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IBS-ZINC02239194

 MMsINC code: MMs01812742
Type: Ionized
Formula: C20H28N5O3+
SMILES:   O(C(=O)c1c2nc3c(nc2n(CCC[NH+](C)C)c1N)cccc3)C(COC)C
InChI:   InChI=1/C20H27N5O3/c1-13(12-27-4)28-20(26)16-17-19(23-15-9-6-5-8-14(15)22-17)25(18(16)21)11-7-10-24(2)3/h5-6,8-9,13H,7,10-12,21H2,1-4H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.476 g/mol  logS: -3.5054  SlogP: 1.1594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635304  Sterimol/B1: 2.0291  Sterimol/B2: 5.33592  Sterimol/B3: 6.79725
  Sterimol/B4: 8.24017  Sterimol/L: 15.7899 
 
 Surface and Volume Properties
  Accessible surface: 701.974  Positive charged surface: 551.406  Negative charged surface: 150.568  Volume: 384.5
  Hydrophobic surface: 532.02  Hydrophilic surface: 169.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01812741
IBS-ZINC02239194