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COMGENEX-ZINC04918367

 MMsINC code: MMs01168569
Type: Neutral
Formula: C23H24N4O4
SMILES:   O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)N1CCC(CC1)C)-c1cc([N+](=O)[O-]
)ccc1
InChI:   InChI=1/C23H24N4O4/c1-16-9-11-25(12-10-16)23(28)22-15-21(17-5-3-8-20(13-17)31-2)24-26(22)18-6-4-7-19(14-18)27(29)30/h3-8,13-16H,9-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.469 g/mol  logS: -6.23701  SlogP: 4.3282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531752  Sterimol/B1: 2.32255  Sterimol/B2: 2.62604  Sterimol/B3: 5.02604
  Sterimol/B4: 12.2825  Sterimol/L: 17.7948 
 
 Surface and Volume Properties
  Accessible surface: 697.739  Positive charged surface: 420.612  Negative charged surface: 277.127  Volume: 394.5
  Hydrophobic surface: 545.033  Hydrophilic surface: 152.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.