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ASINEX-ZINC02750833

 MMsINC code: MMs00277482
Type: Ionized
Formula: C21H26N3O6+
SMILES:   O(C)c1c(OC)cc(cc1OC)C[NH+]1CCN(CC1)C(=O)c1ccc([N+](=O)[O-])c
c1
InChI:   InChI=1/C21H25N3O6/c1-28-18-12-15(13-19(29-2)20(18)30-3)14-22-8-10-23(11-9-22)21(25)16-4-6-17(7-5-16)24(26)27/h4-7,12-13H,8-11,14H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.454 g/mol  logS: -4.15663  SlogP: 1.4279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423577  Sterimol/B1: 2.24022  Sterimol/B2: 3.66646  Sterimol/B3: 3.7283
  Sterimol/B4: 9.49757  Sterimol/L: 21.0392 
 
 Surface and Volume Properties
  Accessible surface: 708.837  Positive charged surface: 513.779  Negative charged surface: 195.058  Volume: 390.5
  Hydrophobic surface: 554.317  Hydrophilic surface: 154.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00277481
ASINEX-ZINC02750833