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IBS-ZINC02217715

 MMsINC code: MMs01806141
Type: Neutral
Formula: C22H29N5O2
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(N4CCN(CC4)C)c3oc1nc2C(C)C
InChI:   InChI=1/C22H29N5O2/c1-13(2)17-15-11-28-22(3,4)10-14(15)16-18-19(29-21(16)25-17)20(24-12-23-18)27-8-6-26(5)7-9-27/h12-13H,6-11H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.507 g/mol  logS: -5.01173  SlogP: 3.76387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512291  Sterimol/B1: 2.41831  Sterimol/B2: 2.65585  Sterimol/B3: 4.87462
  Sterimol/B4: 9.70349  Sterimol/L: 17.5009 
 
 Surface and Volume Properties
  Accessible surface: 666.452  Positive charged surface: 548.087  Negative charged surface: 112.83  Volume: 384.875
  Hydrophobic surface: 473.134  Hydrophilic surface: 193.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs01806142
IBS-ZINC02217715