MMsINC Database Search


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MMsINC code: MMs00117402

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

OC=1c2c(N(CC)C(=O)C=1C(=O)NCc1ccc(cc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0065 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.53447	SlogP: 3.21342	Reactive groups: 0

Topological Properties
Globularity: 0.0838749	Sterimol/B1: 2.25363	Sterimol/B2: 4.08154	Sterimol/B3: 4.47174
Sterimol/B4: 8.06157	Sterimol/L: 17.0172

Surface and Volume Properties
Accessible surface: 603.293	Positive charged surface: 360.853	Negative charged surface: 242.44	Volume: 329.125
Hydrophobic surface: 479.155	Hydrophilic surface: 124.138

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.