MMsINC Database Search


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MMsINC code: MMs01619347

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4537 kcal/mol

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

Topological Properties
Globularity: 0.143905	Sterimol/B1: 2.19407	Sterimol/B2: 3.90497	Sterimol/B3: 5.94174
Sterimol/B4: 8.20241	Sterimol/L: 15.0638

Surface and Volume Properties
Accessible surface: 591.004	Positive charged surface: 354.602	Negative charged surface: 236.402	Volume: 329.5
Hydrophobic surface: 439.021	Hydrophilic surface: 151.983

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.