MMsINC Database Search


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MMsINC code: MMs01456510

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

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

InChI:

InChI=1/C16H21N3O3/c1-4-11(2)17-13(20)10-19-14(21)16(3,18-15(19)22)12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3,(H,17,20)(H,18,22)/t11-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3737 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -3.15836	SlogP: 1.6798	Reactive groups: 0

Topological Properties
Globularity: 0.14004	Sterimol/B1: 2.13324	Sterimol/B2: 4.46504	Sterimol/B3: 5.3299
Sterimol/B4: 5.74851	Sterimol/L: 13.8971

Surface and Volume Properties
Accessible surface: 557.879	Positive charged surface: 349.671	Negative charged surface: 208.207	Volume: 297.75
Hydrophobic surface: 382.85	Hydrophilic surface: 175.029

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.