MMsINC Database Search


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MMsINC code: MMs00861269

Type: Neutral
Formula: C₂₅H₂₀N₂O₄

SMILES:

O(C)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1ccc(cc1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.673 kcal/mol

Physical Properties
Molecular Weight: 412.445 g/mol	logS: -6.7707	SlogP: 4.9493	Reactive groups: 0

Topological Properties
Globularity: 0.0109117	Sterimol/B1: 2.69062	Sterimol/B2: 2.9164	Sterimol/B3: 2.99323
Sterimol/B4: 10.1779	Sterimol/L: 21.6461

Surface and Volume Properties
Accessible surface: 700.631	Positive charged surface: 433.188	Negative charged surface: 256.387	Volume: 388
Hydrophobic surface: 603.716	Hydrophilic surface: 96.915

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.