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IBS-ZINC02323533

 MMsINC code: MMs01832240
Type: Neutral
Formula: C21H26N4
SMILES:   n12nc(C)c(c1N=C(C)C(CC)=C2N1CCCCC1)-c1ccccc1
InChI:   InChI=1/C21H26N4/c1-4-18-15(2)22-20-19(17-11-7-5-8-12-17)16(3)23-25(20)21(18)24-13-9-6-10-14-24/h5,7-8,11-12H,4,6,9-10,13-14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.467 g/mol  logS: -5.18934  SlogP: 5.02902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104349  Sterimol/B1: 2.15039  Sterimol/B2: 2.88364  Sterimol/B3: 5.07106
  Sterimol/B4: 8.40226  Sterimol/L: 15.4888 
 
 Surface and Volume Properties
  Accessible surface: 601.85  Positive charged surface: 412.295  Negative charged surface: 189.554  Volume: 352.5
  Hydrophobic surface: 558.171  Hydrophilic surface: 43.679
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.