MMsINC Database Search


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MMsINC code: MMs00533880

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(CC=C)c1ccc(NC(=O)C(=O)NC(C)c2ccccc2)cc1

InChI:

InChI=1/C19H20N2O3/c1-3-13-24-17-11-9-16(10-12-17)21-19(23)18(22)20-14(2)15-7-5-4-6-8-15/h3-12,14H,1,13H2,2H3,(H,20,22)(H,21,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.454 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -4.40126	SlogP: 3.1628	Reactive groups: 0

Topological Properties
Globularity: 0.0348147	Sterimol/B1: 2.31851	Sterimol/B2: 2.34313	Sterimol/B3: 5.03963
Sterimol/B4: 6.47052	Sterimol/L: 20.8584

Surface and Volume Properties
Accessible surface: 635.935	Positive charged surface: 361.724	Negative charged surface: 274.211	Volume: 321
Hydrophobic surface: 463.141	Hydrophilic surface: 172.794

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.