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AURORAFEINCHEMIE-ZINC02150685

 MMsINC code: MMs00451665
Type: Neutral
Formula: C23H22N4O4
SMILES:   O=C1N(CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2c1cc([N+](=O)[O-])ccc1)
CCC
InChI:   InChI=1/C23H22N4O4/c1-2-10-25-13-20(28)26-19(23(25)29)12-17-16-8-3-4-9-18(16)24-21(17)22(26)14-6-5-7-15(11-14)27(30)31/h3-9,11,19,22,24H,2,10,12-13H2,1H3/t19-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -5.35424  SlogP: 3.26647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841729  Sterimol/B1: 3.80526  Sterimol/B2: 4.50301  Sterimol/B3: 5.92581
  Sterimol/B4: 9.16898  Sterimol/L: 16.6898 
 
 Surface and Volume Properties
  Accessible surface: 654.261  Positive charged surface: 383.773  Negative charged surface: 265.687  Volume: 380.375
  Hydrophobic surface: 484.212  Hydrophilic surface: 170.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.