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ASINEX-ZINC02750133

 MMsINC code: MMs00277466
Type: Neutral
Formula: C21H25N3O6
SMILES:   O(C)c1cc(OC)c(OC)cc1CN1CCN(CC1)C(=O)c1ccc([N+](=O)[O-])cc1
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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.446 g/mol  logS: -4.18102  SlogP: 2.845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447332  Sterimol/B1: 2.26685  Sterimol/B2: 3.23171  Sterimol/B3: 4.04803
  Sterimol/B4: 9.22706  Sterimol/L: 20.2802 
 
 Surface and Volume Properties
  Accessible surface: 672.336  Positive charged surface: 479.708  Negative charged surface: 192.628  Volume: 382.75
  Hydrophobic surface: 533.422  Hydrophilic surface: 138.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00277467
ASINEX-ZINC02750133