MMsINC Database Search


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MMsINC code: MMs00517176

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O=C1N(C(C(=O)NCc2ccc(cc2)C(C)C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C21H22N2O3/c1-13(2)16-10-8-15(9-11-16)12-22-19(24)14(3)23-20(25)17-6-4-5-7-18(17)21(23)26/h4-11,13-14H,12H2,1-3H3,(H,22,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2909 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -5.70677	SlogP: 3.3773	Reactive groups: 0

Topological Properties
Globularity: 0.049685	Sterimol/B1: 3.24761	Sterimol/B2: 3.25708	Sterimol/B3: 4.75189
Sterimol/B4: 5.14468	Sterimol/L: 20.3959

Surface and Volume Properties
Accessible surface: 640.481	Positive charged surface: 381.51	Negative charged surface: 258.971	Volume: 345.125
Hydrophobic surface: 477.897	Hydrophilic surface: 162.584

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.