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IFLAB-ZINC05257957

 MMsINC code: MMs02087063
Type: Neutral
Formula: C19H22N4O5
SMILES:   OC(=O)C(NCCNCc1ccccc1)CC(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C19H22N4O5/c24-18(22-15-7-4-8-16(11-15)23(27)28)12-17(19(25)26)21-10-9-20-13-14-5-2-1-3-6-14/h1-8,11,17,20-21H,9-10,12-13H2,(H,22,24)(H,25,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.408 g/mol  logS: -3.55674  SlogP: 2.0224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590815  Sterimol/B1: 3.72115  Sterimol/B2: 4.24953  Sterimol/B3: 4.59844
  Sterimol/B4: 8.92631  Sterimol/L: 18.1609 
 
 Surface and Volume Properties
  Accessible surface: 686.874  Positive charged surface: 400.877  Negative charged surface: 285.997  Volume: 358.375
  Hydrophobic surface: 456.803  Hydrophilic surface: 230.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.