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IFLAB-ZINC04850938

 MMsINC code: MMs02064919
Type: Ionized
Formula: C22H28N5O4+
SMILES:   O=C(Nc1ccc([N+](=O)[O-])cc1)C(=O)NCC([NH+]1CCN(CC1)C)c1ccc(c
c1)C
InChI:   InChI=1/C22H27N5O4/c1-16-3-5-17(6-4-16)20(26-13-11-25(2)12-14-26)15-23-21(28)22(29)24-18-7-9-19(10-8-18)27(30)31/h3-10,20H,11-15H2,1-2H3,(H,23,28)(H,24,29)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.497 g/mol  logS: -4.71182  SlogP: 0.62502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523875  Sterimol/B1: 2.82991  Sterimol/B2: 3.57439  Sterimol/B3: 3.88513
  Sterimol/B4: 8.53537  Sterimol/L: 21.2431 
 
 Surface and Volume Properties
  Accessible surface: 722.599  Positive charged surface: 473.72  Negative charged surface: 248.879  Volume: 410.875
  Hydrophobic surface: 555.503  Hydrophilic surface: 167.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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: 1
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Parent related molecule:


MMs02064918
IFLAB-ZINC04850938