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ASINEX-ZINC00726994

 MMsINC code: MMs00155331
Type: Neutral
Formula: C25H18N2O4
SMILES:   O=C1N(C(=O)C2C3c4c(C(c5c3cccc5)C12C)cccc4)c1cc([N+](=O)[O-])
ccc1
InChI:   InChI=1/C25H18N2O4/c1-25-21-18-11-4-2-9-16(18)20(17-10-3-5-12-19(17)21)22(25)23(28)26(24(25)29)14-7-6-8-15(13-14)27(30)31/h2-13,20-22H,1H3/t20-,21+,22-,25-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.429 g/mol  logS: -6.17475  SlogP: 4.3815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13992  Sterimol/B1: 2.23826  Sterimol/B2: 4.02694  Sterimol/B3: 4.68189
  Sterimol/B4: 8.80224  Sterimol/L: 16.8238 
 
 Surface and Volume Properties
  Accessible surface: 603.122  Positive charged surface: 297.615  Negative charged surface: 305.507  Volume: 367.375
  Hydrophobic surface: 454.678  Hydrophilic surface: 148.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.