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OTAVA-ZINC05031235

 MMsINC code: MMs02588004
Type: Ionized
Formula: C24H19N2O3-
SMILES:   O=C([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)/p-1/t21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.427 g/mol  logS: -7.09242  SlogP: 3.08467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.46304  Sterimol/B1: 2.54841  Sterimol/B2: 4.16926  Sterimol/B3: 7.17251
  Sterimol/B4: 8.9588  Sterimol/L: 13.4445 
 
 Surface and Volume Properties
  Accessible surface: 599.696  Positive charged surface: 314.852  Negative charged surface: 284.844  Volume: 372
  Hydrophobic surface: 484.835  Hydrophilic surface: 114.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02588003
OTAVA-ZINC05031235