MMsINC Database Search


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MMsINC code: MMs01699743

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

o1c(ccc1C)-c1nc2c(cccc2)c(c1)C(OCC(=O)NCC=C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9666 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -5.29997	SlogP: 3.26222	Reactive groups: 0

Topological Properties
Globularity: 0.0120036	Sterimol/B1: 2.18066	Sterimol/B2: 2.54941	Sterimol/B3: 3.08551
Sterimol/B4: 12.4787	Sterimol/L: 17.7282

Surface and Volume Properties
Accessible surface: 658.347	Positive charged surface: 383.482	Negative charged surface: 269.33	Volume: 333
Hydrophobic surface: 489.754	Hydrophilic surface: 168.593

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.