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ENAMINE-ZINC04485161

 MMsINC code: MMs01541352
Type: Neutral
Formula: C23H17N2O3+
SMILES:   O(C(=O)c1[nH+]c2n(c1)C=CC=C2)CC(=O)c1cc-2c(Cc3c-2cccc3)cc1
InChI:   InChI=1/C23H16N2O3/c26-21(14-28-23(27)20-13-25-10-4-3-7-22(25)24-20)17-9-8-16-11-15-5-1-2-6-18(15)19(16)12-17/h1-10,12-13H,11,14H2/p+1

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Potential Energy
Epot(MMFF94)=88.4982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.4 g/mol  logS: -6.12249  SlogP: 3.41057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00245052  Sterimol/B1: 2.38622  Sterimol/B2: 2.40089  Sterimol/B3: 3.37098
  Sterimol/B4: 6.92933  Sterimol/L: 20.9612 
 
 Surface and Volume Properties
  Accessible surface: 644.215  Positive charged surface: 398.141  Negative charged surface: 235.409  Volume: 352.625
  Hydrophobic surface: 494.257  Hydrophilic surface: 149.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01541353
ENAMINE-ZINC04485161