MMsINC Database Search


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MMsINC code: MMs00271085

Type: Neutral
Formula: C₂₄H₁₈N₂O₄

SMILES:

O1c2c(C=C(c3cc(ccc3)C(=O)Nc3ccc(NC(=O)C)cc3)C1=O)cccc2

InChI:

InChI=1/C24H18N2O4/c1-15(27)25-19-9-11-20(12-10-19)26-23(28)18-7-4-6-16(13-18)21-14-17-5-2-3-8-22(17)30-24(21)29/h2-14H,1H3,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.774 kcal/mol

Physical Properties
Molecular Weight: 398.418 g/mol	logS: -6.72793	SlogP: 4.3569	Reactive groups: 0

Topological Properties
Globularity: 0.0303577	Sterimol/B1: 2.20865	Sterimol/B2: 3.61786	Sterimol/B3: 4.40215
Sterimol/B4: 8.06793	Sterimol/L: 21.7956

Surface and Volume Properties
Accessible surface: 675.053	Positive charged surface: 374.74	Negative charged surface: 300.313	Volume: 373.25
Hydrophobic surface: 532.434	Hydrophilic surface: 142.619

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.