MMsINC Database Search


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MMsINC code: MMs00122199

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

OC=1c2c(N(CC=C)C(=O)C=1C(=O)Nc1ccc(cc1)C)cccc2

InChI:

InChI=1/C20H18N2O3/c1-3-12-22-16-7-5-4-6-15(16)18(23)17(20(22)25)19(24)21-14-10-8-13(2)9-11-14/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)=92.9962 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -4.75945	SlogP: 3.43542	Reactive groups: 0

Topological Properties
Globularity: 0.0229645	Sterimol/B1: 2.66066	Sterimol/B2: 3.18156	Sterimol/B3: 5.42319
Sterimol/B4: 6.02495	Sterimol/L: 17.0058

Surface and Volume Properties
Accessible surface: 587.597	Positive charged surface: 336.409	Negative charged surface: 251.188	Volume: 320.125
Hydrophobic surface: 445.238	Hydrophilic surface: 142.359

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.