MMsINC Database Search


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MMsINC code: MMs01084321

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

O=C1N(CC(C1)c1ccccc1)CC(=O)NC(C(=O)NC)C

InChI:

InChI=1/C16H21N3O3/c1-11(16(22)17-2)18-14(20)10-19-9-13(8-15(19)21)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,22)(H,18,20)/t11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4417 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -2.06416	SlogP: 0.2532	Reactive groups: 0

Topological Properties
Globularity: 0.0435412	Sterimol/B1: 2.25888	Sterimol/B2: 2.71284	Sterimol/B3: 4.54463
Sterimol/B4: 6.21903	Sterimol/L: 19.1016

Surface and Volume Properties
Accessible surface: 576.813	Positive charged surface: 397.085	Negative charged surface: 179.728	Volume: 297.75
Hydrophobic surface: 427.74	Hydrophilic surface: 149.073

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

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.