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AURORAFEINCHEMIE-ZINC05895259

 MMsINC code: MMs00476573
Type: Neutral
Formula: C23H28N4O4
SMILES:   O=C(NC(C(C)C)C(=O)N1CCN(CC1)c1ccc([N+](=O)[O-])cc1)c1cc(ccc1
)C
InChI:   InChI=1/C23H28N4O4/c1-16(2)21(24-22(28)18-6-4-5-17(3)15-18)23(29)26-13-11-25(12-14-26)19-7-9-20(10-8-19)27(30)31/h4-10,15-16,21H,11-14H2,1-3H3,(H,24,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.501 g/mol  logS: -5.46308  SlogP: 3.00642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960069  Sterimol/B1: 2.5611  Sterimol/B2: 2.70834  Sterimol/B3: 5.84575
  Sterimol/B4: 8.74882  Sterimol/L: 20.0299 
 
 Surface and Volume Properties
  Accessible surface: 704.169  Positive charged surface: 404.109  Negative charged surface: 300.06  Volume: 404.25
  Hydrophobic surface: 527.603  Hydrophilic surface: 176.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.