MMsINC Database Search


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MMsINC code: MMs00350413

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

OC1(c2c(N(CC(=O)N)C1=O)cccc2)CC(=O)\C=C/c1ccccc1

InChI:

InChI=1/C20H18N2O4/c21-18(24)13-22-17-9-5-4-8-16(17)20(26,19(22)25)12-15(23)11-10-14-6-2-1-3-7-14/h1-11,26H,12-13H2,(H2,21,24)/b11-10-/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.933 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -4.16639	SlogP: 1.6902	Reactive groups: 1

Topological Properties
Globularity: 0.13113	Sterimol/B1: 2.43317	Sterimol/B2: 5.46676	Sterimol/B3: 5.81292
Sterimol/B4: 6.15817	Sterimol/L: 14.9498

Surface and Volume Properties
Accessible surface: 581.344	Positive charged surface: 346.469	Negative charged surface: 234.874	Volume: 324
Hydrophobic surface: 427.802	Hydrophilic surface: 153.542

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.