MMsINC Database Search


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MMsINC code: MMs01545470

Type: Neutral
Formula: C₁₅H₁₉N₃O₃

SMILES:

O=C1N(CC(=O)NC(C)c2ccccc2)C(=O)NC1(C)C

InChI:

InChI=1/C15H19N3O3/c1-10(11-7-5-4-6-8-11)16-12(19)9-18-13(20)15(2,3)17-14(18)21/h4-8,10H,9H2,1-3H3,(H,16,19)(H,17,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8303 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -2.95659	SlogP: 1.2897	Reactive groups: 0

Topological Properties
Globularity: 0.0744728	Sterimol/B1: 2.2891	Sterimol/B2: 2.42138	Sterimol/B3: 5.11315
Sterimol/B4: 5.44642	Sterimol/L: 16.6546

Surface and Volume Properties
Accessible surface: 543.89	Positive charged surface: 326.881	Negative charged surface: 217.01	Volume: 278
Hydrophobic surface: 358.396	Hydrophilic surface: 185.494

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.