MMsINC Database Search


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MMsINC code: MMs00283572

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

OC=1c2c(N(CC=C)C(=O)C=1C(=O)Nc1ccccc1C)cccc2

InChI:

InChI=1/C20H18N2O3/c1-3-12-22-16-11-7-5-9-14(16)18(23)17(20(22)25)19(24)21-15-10-6-4-8-13(15)2/h3-11,23H,1,12H2,2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.602 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -4.446	SlogP: 3.43542	Reactive groups: 0

Topological Properties
Globularity: 0.10688	Sterimol/B1: 2.15734	Sterimol/B2: 5.18557	Sterimol/B3: 6.21205
Sterimol/B4: 6.5568	Sterimol/L: 16.108

Surface and Volume Properties
Accessible surface: 580.674	Positive charged surface: 326.435	Negative charged surface: 254.239	Volume: 320.75
Hydrophobic surface: 443.678	Hydrophilic surface: 136.996

Pharmacophoric Properties
Hydrogen bond donors: 2	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.