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ASINEX-ZINC02750133

 MMsINC code: MMs00277467
Type: Ionized
Formula: C21H26N3O6+
SMILES:   O(C)c1cc(OC)c(OC)cc1C[NH+]1CCN(CC1)C(=O)c1ccc([N+](=O)[O-])c
c1
InChI:   InChI=1/C21H25N3O6/c1-28-18-13-20(30-3)19(29-2)12-16(18)14-22-8-10-23(11-9-22)21(25)15-4-6-17(7-5-15)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)=131.546 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: 0.0486032  Sterimol/B1: 2.32048  Sterimol/B2: 3.55856  Sterimol/B3: 3.74981
  Sterimol/B4: 9.63327  Sterimol/L: 20.9474 
 
 Surface and Volume Properties
  Accessible surface: 703.765  Positive charged surface: 514.529  Negative charged surface: 189.236  Volume: 393.125
  Hydrophobic surface: 557.069  Hydrophilic surface: 146.696
 
 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:


MMs00277466
ASINEX-ZINC02750133