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ENAMINE-ZINC04901409

 MMsINC code: MMs01563206
Type: Neutral
Formula: C20H21N3O6
SMILES:   O1c2c(OCC1CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)cccc2
InChI:   InChI=1/C20H21N3O6/c24-20(21-12-15-13-28-18-3-1-2-4-19(18)29-15)16-11-14(23(25)26)5-6-17(16)22-7-9-27-10-8-22/h1-6,11,15H,7-10,12-13H2,(H,21,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.403 g/mol  logS: -4.58407  SlogP: 2.0012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613768  Sterimol/B1: 3.52044  Sterimol/B2: 3.95502  Sterimol/B3: 4.84167
  Sterimol/B4: 7.00004  Sterimol/L: 17.4441 
 
 Surface and Volume Properties
  Accessible surface: 655.567  Positive charged surface: 421.847  Negative charged surface: 233.72  Volume: 355.375
  Hydrophobic surface: 512.205  Hydrophilic surface: 143.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.