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MAYBRIDGE-ZINC04307338

 MMsINC code: MMs02165037
Type: Neutral
Formula: C21H20N4O3
SMILES:   O=C(N1CCN(CC1)c1ccc([N+](=O)[O-])cc1-n1cccc1)c1ccccc1
InChI:   InChI=1/C21H20N4O3/c26-21(17-6-2-1-3-7-17)24-14-12-23(13-15-24)19-9-8-18(25(27)28)16-20(19)22-10-4-5-11-22/h1-11,16H,12-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.416 g/mol  logS: -4.24693  SlogP: 3.3479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117412  Sterimol/B1: 2.3638  Sterimol/B2: 5.41641  Sterimol/B3: 6.14729
  Sterimol/B4: 6.28391  Sterimol/L: 16.6328 
 
 Surface and Volume Properties
  Accessible surface: 613.399  Positive charged surface: 325.844  Negative charged surface: 287.555  Volume: 354.375
  Hydrophobic surface: 466.199  Hydrophilic surface: 147.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.