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ENAMINE-ZINC03169370

 MMsINC code: MMs01293721
Type: Neutral
Formula: C23H21N5O6
SMILES:   O(C(=O)c1c2nc3c(nc2n(CCOC)c1NC(=O)c1cc([N+](=O)[O-])ccc1)ccc
c3)CC
InChI:   InChI=1/C23H21N5O6/c1-3-34-23(30)18-19-21(25-17-10-5-4-9-16(17)24-19)27(11-12-33-2)20(18)26-22(29)14-7-6-8-15(13-14)28(31)32/h4-10,13H,3,11-12H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.45 g/mol  logS: -6.46947  SlogP: 3.8345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166614  Sterimol/B1: 2.1689  Sterimol/B2: 2.49953  Sterimol/B3: 8.21621
  Sterimol/B4: 12.461  Sterimol/L: 19.062 
 
 Surface and Volume Properties
  Accessible surface: 766.722  Positive charged surface: 452.924  Negative charged surface: 313.799  Volume: 416.25
  Hydrophobic surface: 555.823  Hydrophilic surface: 210.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.