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IBS-ZINC02199673

 MMsINC code: MMs01800032
Type: Neutral
Formula: C23H31N5O3
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(NCCN4CCOCC4)c3oc1nc2CCC
InChI:   InChI=1/C23H31N5O3/c1-4-5-17-16-13-30-23(2,3)12-15(16)18-19-20(31-22(18)27-17)21(26-14-25-19)24-6-7-28-8-10-29-11-9-28/h14H,4-13H2,1-3H3,(H,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.533 g/mol  logS: -5.33687  SlogP: 3.58524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253716  Sterimol/B1: 2.29535  Sterimol/B2: 3.35417  Sterimol/B3: 3.49851
  Sterimol/B4: 10.1687  Sterimol/L: 19.5539 
 
 Surface and Volume Properties
  Accessible surface: 724.347  Positive charged surface: 584.111  Negative charged surface: 135.223  Volume: 412
  Hydrophobic surface: 513.927  Hydrophilic surface: 210.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01800033
IBS-ZINC02199673