MMsINC Database Search


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MMsINC code: MMs03784966

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

OCC(NC(=O)Cc1ccccc1)C(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C20H22N2O3/c23-14-18(21-19(24)12-15-6-2-1-3-7-15)20(25)22-11-10-16-8-4-5-9-17(16)13-22/h1-9,18,23H,10-14H2,(H,21,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8305 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.40829	SlogP: 1.55744	Reactive groups: 0

Topological Properties
Globularity: 0.101926	Sterimol/B1: 3.09534	Sterimol/B2: 3.89581	Sterimol/B3: 4.0643
Sterimol/B4: 6.30335	Sterimol/L: 17.1213

Surface and Volume Properties
Accessible surface: 612.364	Positive charged surface: 392.01	Negative charged surface: 220.355	Volume: 331.75
Hydrophobic surface: 508.083	Hydrophilic surface: 104.281

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.