MMsINC Database Search


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MMsINC code: MMs01750799

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O1CCN(Cc2ccccc2)C(=O)C1CC(=O)Nc1ccccc1C

InChI:

InChI=1/C20H22N2O3/c1-15-7-5-6-10-17(15)21-19(23)13-18-20(24)22(11-12-25-18)14-16-8-3-2-4-9-16/h2-10,18H,11-14H2,1H3,(H,21,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0941 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.75532	SlogP: 3.01762	Reactive groups: 0

Topological Properties
Globularity: 0.0785246	Sterimol/B1: 1.969	Sterimol/B2: 3.97174	Sterimol/B3: 5.38077
Sterimol/B4: 6.75995	Sterimol/L: 18.1019

Surface and Volume Properties
Accessible surface: 615.947	Positive charged surface: 404.434	Negative charged surface: 211.513	Volume: 334.625
Hydrophobic surface: 552.675	Hydrophilic surface: 63.272

Pharmacophoric Properties
Hydrogen bond donors: 1	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.