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ASINEX-ZINC00906910

 MMsINC code: MMs00215353
Type: Neutral
Formula: C25H22N2O4
SMILES:   O(C)c1ccc(cc1)C(=O)C1C(N(Cc2ccncc2)C(=O)C1=O)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/h3-14,21-22H,15H2,1-2H3/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -4.795  SlogP: 3.91222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136251  Sterimol/B1: 1.97639  Sterimol/B2: 3.99336  Sterimol/B3: 5.15917
  Sterimol/B4: 12.0888  Sterimol/L: 16.7092 
 
 Surface and Volume Properties
  Accessible surface: 681.142  Positive charged surface: 426.988  Negative charged surface: 254.154  Volume: 397.125
  Hydrophobic surface: 563.762  Hydrophilic surface: 117.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00215354
ASINEX-ZINC00906910


MMs00215355
ASINEX-ZINC00906910


MMs00215356
ASINEX-ZINC00906910