MMsINC Database Search


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MMsINC code: MMs03153505

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

OC(=O)CC(CC(=O)N1CCN(CC1)c1ccccc1)C

InChI:

InChI=1/C16H22N2O3/c1-13(12-16(20)21)11-15(19)18-9-7-17(8-10-18)14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.13 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -2.00438	SlogP: 1.8361	Reactive groups: 0

Topological Properties
Globularity: 0.0598761	Sterimol/B1: 3.07702	Sterimol/B2: 3.11929	Sterimol/B3: 4.24295
Sterimol/B4: 4.97321	Sterimol/L: 17.8166

Surface and Volume Properties
Accessible surface: 536.525	Positive charged surface: 369.609	Negative charged surface: 166.916	Volume: 288.375
Hydrophobic surface: 391.253	Hydrophilic surface: 145.272

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

MMs03153506
PUBCHEM-ZINC04677810