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ASINEX-ZINC03646503

 MMsINC code: MMs00289432
Type: Neutral
Formula: C23H17N3O5
SMILES:   O=C1C2=C(NC=3N(CC)C(=O)NC(=O)C=3C2c2ccc(cc2)C(O)=O)c2c1cccc2
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)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=42.1808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.405 g/mol  logS: -5.39034  SlogP: 2.4625  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.250802  Sterimol/B1: 2.71645  Sterimol/B2: 3.27916  Sterimol/B3: 6.27349
  Sterimol/B4: 10.1778  Sterimol/L: 14.7855 
 
 Surface and Volume Properties
  Accessible surface: 625.524  Positive charged surface: 358.004  Negative charged surface: 267.52  Volume: 364.5
  Hydrophobic surface: 364.779  Hydrophilic surface: 260.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00289433
ASINEX-ZINC03646503