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AURORAFEINCHEMIE-ZINC05443456

 MMsINC code: MMs00475403
Type: Neutral
Formula: C21H28N4O4
SMILES:   O=C1N(N=Nc2c1cccc2)CC1CCC(CC1)C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C21H28N4O4/c1-13(2)11-18(21(28)29)22-19(26)15-9-7-14(8-10-15)12-25-20(27)16-5-3-4-6-17(16)23-24-25/h3-6,13-15,18H,7-12H2,1-2H3,(H,22,26)(H,28,29)/t14-,15+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.479 g/mol  logS: -4.27128  SlogP: 3.563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695904  Sterimol/B1: 2.26137  Sterimol/B2: 3.78846  Sterimol/B3: 5.79232
  Sterimol/B4: 6.35171  Sterimol/L: 19.1137 
 
 Surface and Volume Properties
  Accessible surface: 659.652  Positive charged surface: 425.687  Negative charged surface: 233.965  Volume: 383.75
  Hydrophobic surface: 493.175  Hydrophilic surface: 166.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00475404
AURORAFEINCHEMIE-ZINC05443456