MMsINC Database Search


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MMsINC code: MMs00344581

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

O=C1N(CC(C1)C(=O)Nc1ccccc1C(=O)NC)C(C)C

InChI:

InChI=1/C16H21N3O3/c1-10(2)19-9-11(8-14(19)20)15(21)18-13-7-5-4-6-12(13)16(22)17-3/h4-7,10-11H,8-9H2,1-3H3,(H,17,22)(H,18,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4379 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -2.24134	SlogP: 1.2416	Reactive groups: 0

Topological Properties
Globularity: 0.0446205	Sterimol/B1: 3.58504	Sterimol/B2: 3.73527	Sterimol/B3: 4.09041
Sterimol/B4: 5.80833	Sterimol/L: 16.5247

Surface and Volume Properties
Accessible surface: 550.119	Positive charged surface: 386.479	Negative charged surface: 163.64	Volume: 295.25
Hydrophobic surface: 421.481	Hydrophilic surface: 128.638

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.