MMsINC Database Search


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MMsINC code: MMs00927815

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O=C1N(C=C(c2c1cccc2)C(=O)NCC(OC)=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C21H20N2O4/c1-13-8-9-15(10-14(13)2)23-12-18(20(25)22-11-19(24)27-3)16-6-4-5-7-17(16)21(23)26/h4-10,12H,11H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.353 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -5.18202	SlogP: 2.59394	Reactive groups: 1

Topological Properties
Globularity: 0.0727138	Sterimol/B1: 3.25515	Sterimol/B2: 4.54566	Sterimol/B3: 5.01389
Sterimol/B4: 10.2203	Sterimol/L: 14.999

Surface and Volume Properties
Accessible surface: 640.619	Positive charged surface: 397.692	Negative charged surface: 242.927	Volume: 346.75
Hydrophobic surface: 528.048	Hydrophilic surface: 112.571

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.