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IBS-ZINC01750509

 MMsINC code: MMs01772625
Type: Neutral
Formula: C25H37N5+2
SMILES:   [n+]12c([nH]c3c1cccc3)c(C#N)c(C)c(CCCCC)c2NCCC[NH+](CC)CC
InChI:   InChI=1/C25H35N5/c1-5-8-9-13-20-19(4)21(18-26)25-28-22-14-10-11-15-23(22)30(25)24(20)27-16-12-17-29(6-2)7-3/h10-11,14-15H,5-9,12-13,16-17H2,1-4H3,(H,27,28)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.606 g/mol  logS: -7.28199  SlogP: 3.54607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179771  Sterimol/B1: 2.9327  Sterimol/B2: 4.47362  Sterimol/B3: 5.89958
  Sterimol/B4: 9.96485  Sterimol/L: 17.018 
 
 Surface and Volume Properties
  Accessible surface: 757.928  Positive charged surface: 547.349  Negative charged surface: 210.579  Volume: 449.5
  Hydrophobic surface: 559.625  Hydrophilic surface: 198.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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


MMs01772626
IBS-ZINC01750509