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PUBCHEM-ZINC06022163

 MMsINC code: MMs03497408
Type: Neutral
Formula: C22H25N3O5
SMILES:   Oc1ccc(cc1[N+](=O)[O-])C1C2=C(N=C(C)C1C(=O)N1CCCCC1)CCCC2=O
InChI:   InChI=1/C22H25N3O5/c1-13-19(22(28)24-10-3-2-4-11-24)20(21-15(23-13)6-5-7-18(21)27)14-8-9-17(26)16(12-14)25(29)30/h8-9,12,19-20,26H,2-7,10-11H2,1H3/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.458 g/mol  logS: -3.90904  SlogP: 3.4943  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.308253  Sterimol/B1: 2.1736  Sterimol/B2: 3.1827  Sterimol/B3: 7.86084
  Sterimol/B4: 8.56824  Sterimol/L: 14.2794 
 
 Surface and Volume Properties
  Accessible surface: 620.177  Positive charged surface: 407.353  Negative charged surface: 212.825  Volume: 376
  Hydrophobic surface: 457.145  Hydrophilic surface: 163.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03497409
PUBCHEM-ZINC06022163


MMs03497410
PUBCHEM-ZINC06022163