MMsINC Database Search


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MMsINC code: MMs00708610

Type: Neutral
Formula: C₁₄H₁₉N₃O₃

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)C(=O)N(CC)CC

InChI:

InChI=1/C14H19N3O3/c1-4-17(5-2)14(20)13(19)16-12-8-6-11(7-9-12)15-10(3)18/h6-9H,4-5H2,1-3H3,(H,15,18)(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5453 kcal/mol

Physical Properties
Molecular Weight: 277.324 g/mol	logS: -2.51742	SlogP: 1.4519	Reactive groups: 0

Topological Properties
Globularity: 0.0420634	Sterimol/B1: 2.09839	Sterimol/B2: 4.15362	Sterimol/B3: 4.57544
Sterimol/B4: 4.80141	Sterimol/L: 17.3117

Surface and Volume Properties
Accessible surface: 537.711	Positive charged surface: 355.26	Negative charged surface: 182.45	Volume: 269.75
Hydrophobic surface: 383.056	Hydrophilic surface: 154.655

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.