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MMsINC code: MMs01426141

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O=C(C(CC(=O)NC(C)C)C(=O)Nc1ccccc1)c1ccccc1

InChI:

InChI=1/C20H22N2O3/c1-14(2)21-18(23)13-17(19(24)15-9-5-3-6-10-15)20(25)22-16-11-7-4-8-12-16/h3-12,14,17H,13H2,1-2H3,(H,21,23)(H,22,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5351 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.15161	SlogP: 3.0389	Reactive groups: 0

Topological Properties
Globularity: 0.0741035	Sterimol/B1: 2.40671	Sterimol/B2: 4.76202	Sterimol/B3: 5.31742
Sterimol/B4: 7.97435	Sterimol/L: 16.9648

Surface and Volume Properties
Accessible surface: 622.968	Positive charged surface: 370.298	Negative charged surface: 252.67	Volume: 336
Hydrophobic surface: 509.514	Hydrophilic surface: 113.454

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

MMs01426142 ENAMINE-ZINC03411529	MMs01426145 ENAMINE-ZINC03411529	MMs01426143 ENAMINE-ZINC03411529
MMs01426144 ENAMINE-ZINC03411529