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IBS-ZINC02201117

 MMsINC code: MMs01800624
Type: Neutral
Formula: C23H33N5O2
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(NCCCN(C)C)c3oc1nc2CC(C)C
InChI:   InChI=1/C23H33N5O2/c1-14(2)10-17-16-12-29-23(3,4)11-15(16)18-19-20(30-22(18)27-17)21(26-13-25-19)24-8-7-9-28(5)6/h13-14H,7-12H2,1-6H3,(H,24,25,26)

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Potential Energy
Epot(MMFF94)=89.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.55 g/mol  logS: -5.76238  SlogP: 4.45074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304733  Sterimol/B1: 2.45126  Sterimol/B2: 2.76442  Sterimol/B3: 4.3667
  Sterimol/B4: 9.65375  Sterimol/L: 19.4976 
 
 Surface and Volume Properties
  Accessible surface: 730.537  Positive charged surface: 593.094  Negative charged surface: 132.285  Volume: 415.125
  Hydrophobic surface: 519.291  Hydrophilic surface: 211.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01800625
IBS-ZINC02201117