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ASINEX-ZINC00907850

 MMsINC code: MMs00215663
Type: Neutral
Formula: C25H22N2O4
SMILES:   O(C)c1ccc(cc1)C(=O)C=1C(N(Cc2ccncc2)C(=O)C=1O)c1ccc(cc1)C
InChI:   InChI=1/C25H22N2O4/c1-16-3-5-18(6-4-16)22-21(23(28)19-7-9-20(31-2)10-8-19)24(29)25(30)27(22)15-17-11-13-26-14-12-17/h3-14,22,29H,15H2,1-2H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -4.89666  SlogP: 4.53902  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1418  Sterimol/B1: 2.10896  Sterimol/B2: 4.33231  Sterimol/B3: 4.36219
  Sterimol/B4: 9.64823  Sterimol/L: 17.0186 
 
 Surface and Volume Properties
  Accessible surface: 646.989  Positive charged surface: 428.801  Negative charged surface: 218.189  Volume: 395.875
  Hydrophobic surface: 507.933  Hydrophilic surface: 139.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00215666
ASINEX-ZINC00907850


MMs00215664
ASINEX-ZINC00907850


MMs00215665
ASINEX-ZINC00907850