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CHEMBRIDGE-ZINC04821404

 MMsINC code: MMs00793597
Type: Neutral
Formula: C22H26N4O4
SMILES:   O=C(Nc1cc(NC(=O)CCCC)ccc1)c1cc([N+](=O)[O-])c(N2CCCC2)cc1
InChI:   InChI=1/C22H26N4O4/c1-2-3-9-21(27)23-17-7-6-8-18(15-17)24-22(28)16-10-11-19(20(14-16)26(29)30)25-12-4-5-13-25/h6-8,10-11,14-15H,2-5,9,12-13H2,1H3,(H,23,27)(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.474 g/mol  logS: -6.06655  SlogP: 4.576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241255  Sterimol/B1: 2.02528  Sterimol/B2: 3.05617  Sterimol/B3: 3.60489
  Sterimol/B4: 10.8654  Sterimol/L: 19.2702 
 
 Surface and Volume Properties
  Accessible surface: 726.006  Positive charged surface: 468.432  Negative charged surface: 257.574  Volume: 392.375
  Hydrophobic surface: 534.06  Hydrophilic surface: 191.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.