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CHEMSTAR-ZINC04083382

 MMsINC code: MMs01100805
Type: Neutral
Formula: C24H22N4O3
SMILES:   O(CCn1cc(c2c1cccc2)\C=N\Nc1ccc([N+](=O)[O-])cc1)c1ccccc1C
InChI:   InChI=1/C24H22N4O3/c1-18-6-2-5-9-24(18)31-15-14-27-17-19(22-7-3-4-8-23(22)27)16-25-26-20-10-12-21(13-11-20)28(29)30/h2-13,16-17,26H,14-15H2,1H3/b25-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -5.98624  SlogP: 5.64932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562033  Sterimol/B1: 2.52884  Sterimol/B2: 4.28152  Sterimol/B3: 6.1038
  Sterimol/B4: 6.48016  Sterimol/L: 22.5959 
 
 Surface and Volume Properties
  Accessible surface: 718.824  Positive charged surface: 378.74  Negative charged surface: 334.701  Volume: 400.375
  Hydrophobic surface: 578.475  Hydrophilic surface: 140.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.