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IBS-ZINC04674579

 MMsINC code: MMs01888326
Type: Neutral
Formula: C26H27N4+
SMILES:   [nH+]1c2n(c3c1cccc3)C(Nc1ccc(cc1)CCCC)=C(CC=C)C(C)=C2C#N
InChI:   InChI=1/C26H26N4/c1-4-6-10-19-13-15-20(16-14-19)28-25-21(9-5-2)18(3)22(17-27)26-29-23-11-7-8-12-24(23)30(25)26/h5,7-8,11-16,28H,2,4,6,9-10H2,1,3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.53 g/mol  logS: -8.10395  SlogP: 5.96545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123985  Sterimol/B1: 3.85353  Sterimol/B2: 5.14363  Sterimol/B3: 5.59914
  Sterimol/B4: 9.13309  Sterimol/L: 18.0373 
 
 Surface and Volume Properties
  Accessible surface: 714.926  Positive charged surface: 457.34  Negative charged surface: 257.587  Volume: 417.75
  Hydrophobic surface: 538.752  Hydrophilic surface: 176.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01888327
IBS-ZINC04674579