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IFLAB-ZINC05258531

 MMsINC code: MMs02087602
Type: Neutral
Formula: C19H22N4O5
SMILES:   OC(=O)C(NCCNCc1ccccc1)CC(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C19H22N4O5/c24-18(22-15-6-8-16(9-7-15)23(27)28)12-17(19(25)26)21-11-10-20-13-14-4-2-1-3-5-14/h1-9,17,20-21H,10-13H2,(H,22,24)(H,25,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7518 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: 0.0448588  Sterimol/B1: 2.47408  Sterimol/B2: 4.24505  Sterimol/B3: 4.81167
  Sterimol/B4: 9.34792  Sterimol/L: 18.608 
 
 Surface and Volume Properties
  Accessible surface: 690.591  Positive charged surface: 398.849  Negative charged surface: 291.742  Volume: 356.5
  Hydrophobic surface: 459.162  Hydrophilic surface: 231.429
 
 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.