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IBS-ZINC02205455

 MMsINC code: MMs01802278
Type: Neutral
Formula: C21H26N4
SMILES:   n12nc(C)c(c1N=C(C=C2N1CCCCC1)C(C)C)-c1ccccc1
InChI:   InChI=1/C21H26N4/c1-15(2)18-14-19(24-12-8-5-9-13-24)25-21(22-18)20(16(3)23-25)17-10-6-4-7-11-17/h4,6-7,10-11,14-15H,5,8-9,12-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.467 g/mol  logS: -5.06071  SlogP: 4.88492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770367  Sterimol/B1: 2.11657  Sterimol/B2: 3.08882  Sterimol/B3: 4.10272
  Sterimol/B4: 10.484  Sterimol/L: 16.0856 
 
 Surface and Volume Properties
  Accessible surface: 618.841  Positive charged surface: 439.744  Negative charged surface: 179.097  Volume: 350
  Hydrophobic surface: 558.466  Hydrophilic surface: 60.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.