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ASINEX-ZINC03646503

 MMsINC code: MMs00289433
Type: Ionized
Formula: C23H16N3O5-
SMILES:   O=C1C2=C(NC=3N(CC)C(=O)NC(=O)C=3C2c2ccc(cc2)C(=O)[O-])c2c1cc
cc2
InChI:   InChI=1/C23H17N3O5/c1-2-26-20-17(21(28)25-23(26)31)15(11-7-9-12(10-8-11)22(29)30)16-18(24-20)13-5-3-4-6-14(13)19(16)27/h3-10,15,24H,2H2,1H3,(H,29,30)(H,25,28,31)/p-1/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=29.2899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.397 g/mol  logS: -5.65079  SlogP: 1.1278  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.196112  Sterimol/B1: 3.29076  Sterimol/B2: 3.31505  Sterimol/B3: 5.77
  Sterimol/B4: 10.0688  Sterimol/L: 15.3724 
 
 Surface and Volume Properties
  Accessible surface: 622.938  Positive charged surface: 333.354  Negative charged surface: 289.584  Volume: 366.625
  Hydrophobic surface: 369.252  Hydrophilic surface: 253.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00289432
ASINEX-ZINC03646503