MMsINC Database Search


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MMsINC code: MMs01456449

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O=C1N(CC(=O)c2cc(ccc2C)C)C(=O)NC1(C)c1ccccc1

InChI:

InChI=1/C20H20N2O3/c1-13-9-10-14(2)16(11-13)17(23)12-22-18(24)20(3,21-19(22)25)15-7-5-4-6-8-15/h4-11H,12H2,1-3H3,(H,21,25)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0878 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -5.17669	SlogP: 3.26484	Reactive groups: 0

Topological Properties
Globularity: 0.0795938	Sterimol/B1: 3.29877	Sterimol/B2: 3.38753	Sterimol/B3: 5.07274
Sterimol/B4: 6.56455	Sterimol/L: 15.7493

Surface and Volume Properties
Accessible surface: 588.815	Positive charged surface: 339.115	Negative charged surface: 249.701	Volume: 329.125
Hydrophobic surface: 473.561	Hydrophilic surface: 115.254

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.