MMsINC Database Search


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MMsINC code: MMs00785744

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C)c1cc(C)c(NC(=O)Cn2cc(c3c2cccc3)C=O)cc1C

InChI:

InChI=1/C20H20N2O3/c1-13-9-19(25-3)14(2)8-17(13)21-20(24)11-22-10-15(12-23)16-6-4-5-7-18(16)22/h4-10,12H,11H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5971 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -3.94265	SlogP: 3.98434	Reactive groups: 1

Topological Properties
Globularity: 0.100525	Sterimol/B1: 1.97612	Sterimol/B2: 4.47617	Sterimol/B3: 4.79765
Sterimol/B4: 7.56351	Sterimol/L: 16.6269

Surface and Volume Properties
Accessible surface: 611.604	Positive charged surface: 393.685	Negative charged surface: 212.629	Volume: 329.625
Hydrophobic surface: 505.15	Hydrophilic surface: 106.454

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.