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IBS-ZINC05350974

 MMsINC code: MMs01943746
Type: Neutral
Formula: C20H26N4O
SMILES:   O(CCNC=1n2ncc(c2N=C(C=1)C(C)(C)C)-c1ccc(cc1)C)C
InChI:   InChI=1/C20H26N4O/c1-14-6-8-15(9-7-14)16-13-22-24-18(21-10-11-25-5)12-17(20(2,3)4)23-19(16)24/h6-9,12-13,21H,10-11H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.455 g/mol  logS: -4.68055  SlogP: 4.02512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498811  Sterimol/B1: 3.47608  Sterimol/B2: 3.7407  Sterimol/B3: 4.22095
  Sterimol/B4: 7.35878  Sterimol/L: 18.3351 
 
 Surface and Volume Properties
  Accessible surface: 641.528  Positive charged surface: 467.286  Negative charged surface: 174.243  Volume: 351
  Hydrophobic surface: 549.12  Hydrophilic surface: 92.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.