MMsINC Database Search


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MMsINC code: MMs00783638

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

o1nc(cc1C)C(=O)Nc1ccc(cc1)C(=O)N1CCCCC1

InChI:

InChI=1/C17H19N3O3/c1-12-11-15(19-23-12)16(21)18-14-7-5-13(6-8-14)17(22)20-9-3-2-4-10-20/h5-8,11H,2-4,9-10H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.113 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -3.26182	SlogP: 2.86142	Reactive groups: 0

Topological Properties
Globularity: 0.0432153	Sterimol/B1: 2.69908	Sterimol/B2: 3.73877	Sterimol/B3: 4.12501
Sterimol/B4: 4.58649	Sterimol/L: 18.9487

Surface and Volume Properties
Accessible surface: 556.974	Positive charged surface: 346.212	Negative charged surface: 210.763	Volume: 296.375
Hydrophobic surface: 450.6	Hydrophilic surface: 106.374

Pharmacophoric Properties
Hydrogen bond donors: 1	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.