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IBS-ZINC02241729

 MMsINC code: MMs01813553
Type: Neutral
Formula: C20H26N4
SMILES:   n12ncc(c1N=C(C=C2NCC(C)C)C(C)(C)C)-c1ccccc1
InChI:   InChI=1/C20H26N4/c1-14(2)12-21-18-11-17(20(3,4)5)23-19-16(13-22-24(18)19)15-9-7-6-8-10-15/h6-11,13-14,21H,12H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.456 g/mol  logS: -4.79474  SlogP: 4.7263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620802  Sterimol/B1: 3.01541  Sterimol/B2: 3.16349  Sterimol/B3: 4.20731
  Sterimol/B4: 8.3463  Sterimol/L: 17.4012 
 
 Surface and Volume Properties
  Accessible surface: 609.207  Positive charged surface: 408.702  Negative charged surface: 200.505  Volume: 343.125
  Hydrophobic surface: 489.696  Hydrophilic surface: 119.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.