MMsINC Database Search


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MMsINC code: MMs00769573

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=C(NCc1ncccc1)c1ccc(NC(=O)CCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3813 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -3.12013	SlogP: 3.0166	Reactive groups: 0

Topological Properties
Globularity: 0.0306923	Sterimol/B1: 3.01797	Sterimol/B2: 3.45279	Sterimol/B3: 4.02632
Sterimol/B4: 7.23999	Sterimol/L: 17.9211

Surface and Volume Properties
Accessible surface: 590.377	Positive charged surface: 389.087	Negative charged surface: 201.29	Volume: 296.5
Hydrophobic surface: 462.995	Hydrophilic surface: 127.382

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.