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ASINEX-ZINC00783233

 MMsINC code: MMs00162246
Type: Neutral
Formula: C25H22N2O4
SMILES:   O(CC)c1ccc(N2C(C(C(=O)c3ccc(cc3)C)C(=O)C2=O)c2ncccc2)cc1
InChI:   InChI=1/C25H22N2O4/c1-3-31-19-13-11-18(12-14-19)27-22(20-6-4-5-15-26-20)21(24(29)25(27)30)23(28)17-9-7-16(2)8-10-17/h4-15,21-22H,3H2,1-2H3/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -5.33109  SlogP: 4.04032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630736  Sterimol/B1: 3.14154  Sterimol/B2: 3.52195  Sterimol/B3: 4.453
  Sterimol/B4: 7.65702  Sterimol/L: 20.8386 
 
 Surface and Volume Properties
  Accessible surface: 698.77  Positive charged surface: 406.782  Negative charged surface: 291.989  Volume: 396.125
  Hydrophobic surface: 566.331  Hydrophilic surface: 132.439
 
 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


MMs00162248
ASINEX-ZINC00783233


MMs00162249
ASINEX-ZINC00783233


MMs00162247
ASINEX-ZINC00783233