MMsINC Database Search


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MMsINC code: MMs01432134

Type: Neutral
Formula: C₂₁H₁₈N₂O₄

SMILES:

O(CC(=O)c1c2c([nH]c1)cccc2)C(=O)/C(/NC(=O)C)=C/c1ccccc1

InChI:

InChI=1/C21H18N2O4/c1-14(24)23-19(11-15-7-3-2-4-8-15)21(26)27-13-20(25)17-12-22-18-10-6-5-9-16(17)18/h2-12,22H,13H2,1H3,(H,23,24)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.554 kcal/mol

Physical Properties
Molecular Weight: 362.385 g/mol	logS: -4.90706	SlogP: 3.071	Reactive groups: 0

Topological Properties
Globularity: 0.119586	Sterimol/B1: 2.36863	Sterimol/B2: 4.15274	Sterimol/B3: 4.38715
Sterimol/B4: 10.6972	Sterimol/L: 16.141

Surface and Volume Properties
Accessible surface: 629.718	Positive charged surface: 347.813	Negative charged surface: 276.465	Volume: 342.875
Hydrophobic surface: 486.172	Hydrophilic surface: 143.546

Pharmacophoric Properties
Hydrogen bond donors: 2	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.