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IBS-ZINC05350180

 MMsINC code: MMs01943538
Type: Neutral
Formula: C22H29N5O2
SMILES:   O1CCN(CC1)CCCNC=1n2nc(C)c(c2N=C(C=1)C)-c1ccccc1OC
InChI:   InChI=1/C22H29N5O2/c1-16-15-20(23-9-6-10-26-11-13-29-14-12-26)27-22(24-16)21(17(2)25-27)18-7-4-5-8-19(18)28-3/h4-5,7-8,15,23H,6,9-14H2,1-3H3

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Potential Energy
Epot(MMFF94)=139.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.507 g/mol  logS: -4.21359  SlogP: 3.08342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595382  Sterimol/B1: 1.97296  Sterimol/B2: 3.77863  Sterimol/B3: 5.96987
  Sterimol/B4: 9.32231  Sterimol/L: 20.9614 
 
 Surface and Volume Properties
  Accessible surface: 728.447  Positive charged surface: 565.535  Negative charged surface: 162.912  Volume: 396.5
  Hydrophobic surface: 666.262  Hydrophilic surface: 62.185
 
 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


MMs01943539
IBS-ZINC05350180