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IFLAB-ZINC04062864

 MMsINC code: MMs02011449
Type: Neutral
Formula: C21H28N6O2
SMILES:   O=C(NCc1cccnc1)C(=O)NCC(N1CCN(CC1)CC)c1cccnc1
InChI:   InChI=1/C21H28N6O2/c1-2-26-9-11-27(12-10-26)19(18-6-4-8-23-15-18)16-25-21(29)20(28)24-14-17-5-3-7-22-13-17/h3-8,13,15,19H,2,9-12,14,16H2,1H3,(H,24,28)(H,25,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.495 g/mol  logS: -1.22703  SlogP: 0.9497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361352  Sterimol/B1: 2.09834  Sterimol/B2: 3.10071  Sterimol/B3: 3.68961
  Sterimol/B4: 10.4499  Sterimol/L: 20.4847 
 
 Surface and Volume Properties
  Accessible surface: 710.83  Positive charged surface: 540.245  Negative charged surface: 170.585  Volume: 391.75
  Hydrophobic surface: 556.764  Hydrophilic surface: 154.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02011450
IFLAB-ZINC04062864