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OTAVA-ZINC05031235

 MMsINC code: MMs02588003
Type: Neutral
Formula: C24H20N2O3
SMILES:   OC(=O)C(n1c[n+]([O-])c(c1-c1ccccc1)-c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C24H20N2O3/c27-24(28)21(16-18-10-4-1-5-11-18)25-17-26(29)23(20-14-8-3-9-15-20)22(25)19-12-6-2-7-13-19/h1-15,17,21H,16H2,(H,27,28)/t21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.435 g/mol  logS: -6.83197  SlogP: 4.41937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.468118  Sterimol/B1: 2.52757  Sterimol/B2: 4.50471  Sterimol/B3: 7.0038
  Sterimol/B4: 9.37793  Sterimol/L: 13.5418 
 
 Surface and Volume Properties
  Accessible surface: 610.095  Positive charged surface: 337.039  Negative charged surface: 273.056  Volume: 373.875
  Hydrophobic surface: 483.855  Hydrophilic surface: 126.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02588004
OTAVA-ZINC05031235