MMsINC Database Search


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MMsINC code: MMs00284602

Type: Neutral
Formula: C₁₅H₂₁N₃O₃

SMILES:

O(CC)c1ccc(cc1)\C=N\NC(=O)C(=O)NC(C)(C)C

InChI:

InChI=1/C15H21N3O3/c1-5-21-12-8-6-11(7-9-12)10-16-18-14(20)13(19)17-15(2,3)4/h6-10H,5H2,1-4H3,(H,17,19)(H,18,20)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7269 kcal/mol

Physical Properties
Molecular Weight: 291.351 g/mol	logS: -3.30204	SlogP: 1.4501	Reactive groups: 0

Topological Properties
Globularity: 0.0184971	Sterimol/B1: 2.54259	Sterimol/B2: 3.62324	Sterimol/B3: 3.62582
Sterimol/B4: 5.99868	Sterimol/L: 19.6361

Surface and Volume Properties
Accessible surface: 589.091	Positive charged surface: 392.344	Negative charged surface: 196.747	Volume: 289.25
Hydrophobic surface: 386.688	Hydrophilic surface: 202.403

Pharmacophoric Properties
Hydrogen bond donors: 2	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.