MMsINC Database Search


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MMsINC code: MMs00678563

Type: Neutral
Formula: C₂₁H₁₆N₂O₅

SMILES:

o1cccc1CN1C(=O)\C(=C\c2c3c(cccc3)c(OC)cc2)\C(=O)NC1=O

InChI:

InChI=1/C21H16N2O5/c1-27-18-9-8-13(15-6-2-3-7-16(15)18)11-17-19(24)22-21(26)23(20(17)25)12-14-5-4-10-28-14/h2-11H,12H2,1H3,(H,22,24,26)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6997 kcal/mol

Physical Properties
Molecular Weight: 376.368 g/mol	logS: -6.15284	SlogP: 3.3698	Reactive groups: 0

Topological Properties
Globularity: 0.0515493	Sterimol/B1: 2.44566	Sterimol/B2: 3.5185	Sterimol/B3: 3.92785
Sterimol/B4: 8.04117	Sterimol/L: 17.0721

Surface and Volume Properties
Accessible surface: 606.965	Positive charged surface: 357.794	Negative charged surface: 238.833	Volume: 336.875
Hydrophobic surface: 468.237	Hydrophilic surface: 138.728

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.