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ENAMINE-ZINC03310724

MMsINC code: MMs01363724

Type: Neutral
Formula: C21H22N4O4
SMILES:   O=C1NC(C(C(=O)Nc2cc([N+](=O)[O-])ccc2)C(N1)=C)c1ccc(cc1)C(C)
C
InChI:   InChI=1/C21H22N4O4/c1-12(2)14-7-9-15(10-8-14)19-18(13(3)22-21(27)24-19)20(26)23-16-5-4-6-17(11-16)25(28)29/h4-12,18-19H,3H2,1-2H3,(H,23,26)(H2,22,24,27)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.431 g/mol  logS: -6.13035  SlogP: 3.9362  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.074206  Sterimol/B1: 3.40055  Sterimol/B2: 4.09652  Sterimol/B3: 4.85941
  Sterimol/B4: 7.21695  Sterimol/L: 19.7342 
 
 Surface and Volume Properties
  Accessible surface: 647.83  Positive charged surface: 353.183  Negative charged surface: 294.647  Volume: 364.75
  Hydrophobic surface: 390.404  Hydrophilic surface: 257.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.