MMsINC Database Search


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MMsINC code: MMs01456519

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

O=C1N(CC(=O)NC(C)(C)C)C(=O)NC1(C)c1ccccc1

InChI:

InChI=1/C16H21N3O3/c1-15(2,3)17-12(20)10-19-13(21)16(4,18-14(19)22)11-8-6-5-7-9-11/h5-9H,10H2,1-4H3,(H,17,20)(H,18,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9165 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -3.2838	SlogP: 1.6798	Reactive groups: 0

Topological Properties
Globularity: 0.084977	Sterimol/B1: 2.20851	Sterimol/B2: 2.5845	Sterimol/B3: 5.62379
Sterimol/B4: 5.67547	Sterimol/L: 16.5434

Surface and Volume Properties
Accessible surface: 548.232	Positive charged surface: 337.715	Negative charged surface: 210.517	Volume: 295.625
Hydrophobic surface: 371.5	Hydrophilic surface: 176.732

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.