MMsINC Database Search


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MMsINC code: MMs00087752

Type: Neutral
Formula: C₁₆H₁₉N₃O₃

SMILES:

O(CC)c1ccc(cc1)C(=O)NCC(=O)n1nc(cc1C)C

InChI:

InChI=1/C16H19N3O3/c1-4-22-14-7-5-13(6-8-14)16(21)17-10-15(20)19-12(3)9-11(2)18-19/h5-9H,4,10H2,1-3H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6118 kcal/mol

Physical Properties
Molecular Weight: 301.346 g/mol	logS: -3.04708	SlogP: 1.96884	Reactive groups: 0

Topological Properties
Globularity: 0.00763438	Sterimol/B1: 2.37845	Sterimol/B2: 2.51174	Sterimol/B3: 3.81603
Sterimol/B4: 5.9386	Sterimol/L: 19.3615

Surface and Volume Properties
Accessible surface: 592.388	Positive charged surface: 373.68	Negative charged surface: 218.707	Volume: 294.375
Hydrophobic surface: 468.721	Hydrophilic surface: 123.667

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.