MMsINC Database Search


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MMsINC code: MMs02799276

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=C(Nc1ccc(nc1)NC(=O)C(C)C)Cc1ccccc1

InChI:

InChI=1/C17H19N3O2/c1-12(2)17(22)20-15-9-8-14(11-18-15)19-16(21)10-13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3,(H,19,21)(H,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1652 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -3.08245	SlogP: 2.85727	Reactive groups: 0

Topological Properties
Globularity: 0.0453806	Sterimol/B1: 2.44714	Sterimol/B2: 2.8922	Sterimol/B3: 4.82313
Sterimol/B4: 5.36505	Sterimol/L: 18.5006

Surface and Volume Properties
Accessible surface: 576.818	Positive charged surface: 388.59	Negative charged surface: 188.228	Volume: 294.875
Hydrophobic surface: 450.836	Hydrophilic surface: 125.982

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.