MMsINC Database Search


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MMsINC code: MMs02685286

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O(CC)c1ccc2c(cccc2)c1\C=C\1/C(=O)N(C)C(=O)NC/1=O

InChI:

InChI=1/C18H16N2O4/c1-3-24-15-9-8-11-6-4-5-7-12(11)13(15)10-14-16(21)19-18(23)20(2)17(14)22/h4-10H,3H2,1-2H3,(H,19,21,23)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0643 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -4.96058	SlogP: 2.3301	Reactive groups: 0

Topological Properties
Globularity: 0.203931	Sterimol/B1: 2.50261	Sterimol/B2: 3.54148	Sterimol/B3: 5.52329
Sterimol/B4: 7.71429	Sterimol/L: 13.5997

Surface and Volume Properties
Accessible surface: 539.781	Positive charged surface: 336.099	Negative charged surface: 193.998	Volume: 297.125
Hydrophobic surface: 387.07	Hydrophilic surface: 152.711

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.