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IBS-ZINC04786154

 MMsINC code: MMs01893529
Type: Neutral
Formula: C24H26N4O2
SMILES:   O(CCCC)c1ccc(cc1OC)C1C2C(=CCC1)C(C#N)C(=N)C(C2)(C#N)C#N
InChI:   InChI=1/C24H26N4O2/c1-3-4-10-30-21-9-8-16(11-22(21)29-2)17-6-5-7-18-19(17)12-24(14-26,15-27)23(28)20(18)13-25/h7-9,11,17,19-20,28H,3-6,10,12H2,1-2H3/b28-23+/t17-,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -5.6  SlogP: 4.89092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160995  Sterimol/B1: 3.8527  Sterimol/B2: 5.20468  Sterimol/B3: 6.00311
  Sterimol/B4: 8.40267  Sterimol/L: 17.6726 
 
 Surface and Volume Properties
  Accessible surface: 688.201  Positive charged surface: 454.511  Negative charged surface: 233.69  Volume: 394.5
  Hydrophobic surface: 426.422  Hydrophilic surface: 261.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01893530
IBS-ZINC04786154