MMsINC Database Search


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MMsINC code: MMs00633282

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

o1cccc1C(=O)NC(Cc1ccccc1)C(=O)NCc1ncccc1

InChI:

InChI=1/C20H19N3O3/c24-19(22-14-16-9-4-5-11-21-16)17(13-15-7-2-1-3-8-15)23-20(25)18-10-6-12-26-18/h1-12,17H,13-14H2,(H,22,24)(H,23,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4477 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -3.9472	SlogP: 2.59847	Reactive groups: 0

Topological Properties
Globularity: 0.0593631	Sterimol/B1: 2.49081	Sterimol/B2: 3.42043	Sterimol/B3: 4.0663
Sterimol/B4: 8.91947	Sterimol/L: 17.8255

Surface and Volume Properties
Accessible surface: 616.226	Positive charged surface: 368.86	Negative charged surface: 247.366	Volume: 334.625
Hydrophobic surface: 526.157	Hydrophilic surface: 90.069

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.