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IBS-ZINC02205881

 MMsINC code: MMs01802418
Type: Ionized
Formula: C20H28N5O2+
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(NCC[NH3+])c3oc1nc2CC(C)C
InChI:   InChI=1/C20H27N5O2/c1-11(2)7-14-13-9-26-20(3,4)8-12(13)15-16-17(27-19(15)25-14)18(22-6-5-21)24-10-23-16/h10-11H,5-9,21H2,1-4H3,(H,22,23,24)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.477 g/mol  logS: -5.32969  SlogP: 2.74094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453099  Sterimol/B1: 2.48887  Sterimol/B2: 2.65009  Sterimol/B3: 4.38744
  Sterimol/B4: 9.92111  Sterimol/L: 17.0433 
 
 Surface and Volume Properties
  Accessible surface: 660.329  Positive charged surface: 532.912  Negative charged surface: 121.188  Volume: 368.125
  Hydrophobic surface: 380.767  Hydrophilic surface: 279.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01802417
IBS-ZINC02205881