MMsINC Database Search


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MMsINC code: MMs00912459

Type: Neutral
Formula: C₂₅H₂₀N₂O₄

SMILES:

O(CC)c1ccccc1-c1nc2c(cccc2)c(c1)C(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C25H20N2O4/c1-2-31-23-10-6-4-8-19(23)22-15-20(18-7-3-5-9-21(18)27-22)24(28)26-17-13-11-16(12-14-17)25(29)30/h3-15H,2H2,1H3,(H,26,28)(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.659 kcal/mol

Physical Properties
Molecular Weight: 412.445 g/mol	logS: -6.68558	SlogP: 5.251	Reactive groups: 0

Topological Properties
Globularity: 0.012169	Sterimol/B1: 2.74481	Sterimol/B2: 2.93319	Sterimol/B3: 5.70005
Sterimol/B4: 7.5283	Sterimol/L: 20.2569

Surface and Volume Properties
Accessible surface: 691.321	Positive charged surface: 388.936	Negative charged surface: 290.725	Volume: 386.625
Hydrophobic surface: 524.319	Hydrophilic surface: 167.002

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00912460
CHEMDIV-ZINC03634519