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ENAMINE-ZINC05845490

 MMsINC code: MMs01642391
Type: Neutral
Formula: C21H23N3O5
SMILES:   O1c2cc(ccc2OC1)CNC(=O)c1cc([N+](=O)[O-])c(N2CCC(CC2)C)cc1
InChI:   InChI=1/C21H23N3O5/c1-14-6-8-23(9-7-14)17-4-3-16(11-18(17)24(26)27)21(25)22-12-15-2-5-19-20(10-15)29-13-28-19/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.431 g/mol  logS: -5.24102  SlogP: 3.7562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474127  Sterimol/B1: 3.09151  Sterimol/B2: 3.72127  Sterimol/B3: 4.0592
  Sterimol/B4: 8.03993  Sterimol/L: 19.7667 
 
 Surface and Volume Properties
  Accessible surface: 661.962  Positive charged surface: 425.508  Negative charged surface: 236.454  Volume: 367.75
  Hydrophobic surface: 464.593  Hydrophilic surface: 197.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.