MMsINC Database Search


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MMsINC code: MMs01619346

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O=C1NC(C(C(=O)c2ccccc2)=C(N1)C)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C20H18N2O4/c1-12-16(18(23)14-6-4-3-5-7-14)17(22-20(25)21-12)13-8-10-15(11-9-13)19(24)26-2/h3-11,17H,1-2H3,(H2,21,22,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0821 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -4.59037	SlogP: 3.0795	Reactive groups: 1

Topological Properties
Globularity: 0.145894	Sterimol/B1: 2.2994	Sterimol/B2: 3.91335	Sterimol/B3: 5.94266
Sterimol/B4: 8.16438	Sterimol/L: 15.0838

Surface and Volume Properties
Accessible surface: 591.398	Positive charged surface: 358.448	Negative charged surface: 232.95	Volume: 329.875
Hydrophobic surface: 438.471	Hydrophilic surface: 152.927

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.