MMsINC Database Search


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MMsINC code: MMs02629807

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(C)C

InChI:

InChI=1/C16H22N2O3/c1-12(2)17-15(19)14-9-6-10-18(14)16(20)21-11-13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3,(H,17,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.431 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -2.88121	SlogP: 2.5786	Reactive groups: 0

Topological Properties
Globularity: 0.059674	Sterimol/B1: 3.50971	Sterimol/B2: 3.8215	Sterimol/B3: 3.86376
Sterimol/B4: 6.66974	Sterimol/L: 17.1487

Surface and Volume Properties
Accessible surface: 579.3	Positive charged surface: 395.158	Negative charged surface: 184.141	Volume: 292.75
Hydrophobic surface: 478.729	Hydrophilic surface: 100.571

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.