MMsINC Database Search


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MMsINC code: MMs00731873

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O=C1N(CCOC)C(=O)c2c1cc(cc2)C(=O)Nc1cc(ccc1)C=C

InChI:

InChI=1/C20H18N2O4/c1-3-13-5-4-6-15(11-13)21-18(23)14-7-8-16-17(12-14)20(25)22(19(16)24)9-10-26-2/h3-8,11-12H,1,9-10H2,2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0648 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -5.14405	SlogP: 2.8243	Reactive groups: 0

Topological Properties
Globularity: 0.0483959	Sterimol/B1: 2.04626	Sterimol/B2: 3.111	Sterimol/B3: 5.56929
Sterimol/B4: 6.32869	Sterimol/L: 18.7809

Surface and Volume Properties
Accessible surface: 616.692	Positive charged surface: 380.531	Negative charged surface: 236.161	Volume: 329.5
Hydrophobic surface: 465.728	Hydrophilic surface: 150.964

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.