MMsINC Database Search


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MMsINC code: MMs01958744

Type: Neutral
Formula: C₂₂H₁₆N₂O₄

SMILES:

O(C(C(OC)=O)C)c1cc2c3c4n(c2cc1)C(=O)c1c(-c4ncc3)cccc1

InChI:

InChI=1/C22H16N2O4/c1-12(22(26)27-2)28-13-7-8-18-17(11-13)15-9-10-23-19-14-5-3-4-6-16(14)21(25)24(18)20(15)19/h3-12H,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.94 kcal/mol

Physical Properties
Molecular Weight: 372.38 g/mol	logS: -5.84798	SlogP: 3.7987	Reactive groups: 0

Topological Properties
Globularity: 0.0222361	Sterimol/B1: 2.19009	Sterimol/B2: 3.75185	Sterimol/B3: 5.03304
Sterimol/B4: 6.97069	Sterimol/L: 19.7221

Surface and Volume Properties
Accessible surface: 604.494	Positive charged surface: 366.644	Negative charged surface: 222.399	Volume: 340.625
Hydrophobic surface: 490.722	Hydrophilic surface: 113.772

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.