MMsINC Database Search


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MMsINC code: MMs01958645

Type: Neutral
Formula: C₂₀H₁₆N₂O₄

SMILES:

O1c2c(cc3c(occ3C)c2)C(C)=C(CC(=O)Nc2ncccc2)C1=O

InChI:

InChI=1/C20H16N2O4/c1-11-10-25-16-9-17-14(7-13(11)16)12(2)15(20(24)26-17)8-19(23)22-18-5-3-4-6-21-18/h3-7,9-10H,8H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.128 kcal/mol

Physical Properties
Molecular Weight: 348.358 g/mol	logS: -5.64826	SlogP: 3.85752	Reactive groups: 0

Topological Properties
Globularity: 0.0913791	Sterimol/B1: 2.33394	Sterimol/B2: 3.64054	Sterimol/B3: 4.85821
Sterimol/B4: 7.42143	Sterimol/L: 18.1285

Surface and Volume Properties
Accessible surface: 592.878	Positive charged surface: 348.16	Negative charged surface: 238.913	Volume: 320.125
Hydrophobic surface: 477.585	Hydrophilic surface: 115.293

Pharmacophoric Properties
Hydrogen bond donors: 1	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.