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PUBCHEM-ZINC05790553

 MMsINC code: MMs03386775
Type: Neutral
Formula: C22H23N5O4
SMILES:   O1CCCC1CN1CCn2c(nc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4)ccc23)C1
InChI:   InChI=1/C22H23N5O4/c28-22(15-3-6-17(7-4-15)27(29)30)23-16-5-8-20-19(12-16)24-21-14-25(9-10-26(20)21)13-18-2-1-11-31-18/h3-8,12,18H,1-2,9-11,13-14H2,(H,23,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.457 g/mol  logS: -5.00594  SlogP: 3.7242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256742  Sterimol/B1: 2.55497  Sterimol/B2: 3.78319  Sterimol/B3: 4.16826
  Sterimol/B4: 6.23868  Sterimol/L: 23.6257 
 
 Surface and Volume Properties
  Accessible surface: 703.482  Positive charged surface: 442.536  Negative charged surface: 260.946  Volume: 384.125
  Hydrophobic surface: 540.851  Hydrophilic surface: 162.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs03386776
PUBCHEM-ZINC05790553