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IBS-ZINC04674850

 MMsINC code: MMs01888367
Type: Neutral
Formula: C24H29N5O
SMILES:   O1CCN(CC1)CCCNC=1n2c(nc3c2cccc3)C(C#N)=C(C)C=1CC(C)=C
InChI:   InChI=1/C24H29N5O/c1-17(2)15-19-18(3)20(16-25)24-27-21-7-4-5-8-22(21)29(24)23(19)26-9-6-10-28-11-13-30-14-12-28/h4-5,7-8,26H,1,6,9-15H2,2-3H3

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Potential Energy
Epot(MMFF94)=141.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.53 g/mol  logS: -5.00644  SlogP: 3.79368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781804  Sterimol/B1: 2.27108  Sterimol/B2: 4.17351  Sterimol/B3: 5.22177
  Sterimol/B4: 9.21724  Sterimol/L: 17.892 
 
 Surface and Volume Properties
  Accessible surface: 686.598  Positive charged surface: 463.726  Negative charged surface: 222.873  Volume: 407.75
  Hydrophobic surface: 542.856  Hydrophilic surface: 143.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01888368
IBS-ZINC04674850