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ASINEX-ZINC04421693

 MMsINC code: MMs00335208
Type: Neutral
Formula: C20H21N3O7
SMILES:   O1CCCC1CNC(=O)CCc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)
cc1
InChI:   InChI=1/C20H21N3O7/c24-20(21-13-18-2-1-9-29-18)8-5-14-3-6-17(7-4-14)30-19-11-15(22(25)26)10-16(12-19)23(27)28/h3-4,6-7,10-12,18H,1-2,5,8-9,13H2,(H,21,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.402 g/mol  logS: -5.53259  SlogP: 3.52307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443011  Sterimol/B1: 3.42031  Sterimol/B2: 3.62277  Sterimol/B3: 5.01822
  Sterimol/B4: 6.78241  Sterimol/L: 21.3494 
 
 Surface and Volume Properties
  Accessible surface: 702.592  Positive charged surface: 387.46  Negative charged surface: 315.131  Volume: 366.625
  Hydrophobic surface: 481.075  Hydrophilic surface: 221.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.