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AURORAFEINCHEMIE-ZINC03428321

 MMsINC code: MMs00456268
Type: Neutral
Formula: C23H20N4O3
SMILES:   O=C(NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2)c1cccc([N+](=O)[O-])c1C
InChI:   InChI=1/C23H20N4O3/c1-15-17(10-7-13-21(15)27(29)30)23(28)26-20(14-16-8-3-2-4-9-16)22-24-18-11-5-6-12-19(18)25-22/h2-13,20H,14H2,1H3,(H,24,25)(H,26,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.438 g/mol  logS: -6.3305  SlogP: 4.58879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472014  Sterimol/B1: 2.56899  Sterimol/B2: 4.66796  Sterimol/B3: 5.94859
  Sterimol/B4: 6.4709  Sterimol/L: 17.7315 
 
 Surface and Volume Properties
  Accessible surface: 627.8  Positive charged surface: 338.165  Negative charged surface: 289.635  Volume: 371.625
  Hydrophobic surface: 510.882  Hydrophilic surface: 116.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.