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IBS-ZINC04674850

 MMsINC code: MMs01888368
Type: Ionized
Formula: C24H30N5O+
SMILES:   O1CC[NH+](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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.538 g/mol  logS: -4.98205  SlogP: 2.37658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859076  Sterimol/B1: 2.29352  Sterimol/B2: 3.70483  Sterimol/B3: 5.73489
  Sterimol/B4: 10.548  Sterimol/L: 18.1446 
 
 Surface and Volume Properties
  Accessible surface: 702.313  Positive charged surface: 480.323  Negative charged surface: 221.99  Volume: 418.875
  Hydrophobic surface: 534.99  Hydrophilic surface: 167.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01888367
IBS-ZINC04674850