MMsINC Database Search


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MMsINC code: MMs02213476

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

O=C(NCC(C)C)c1ccc(cc1)C(=O)NCC(C)C

InChI:

InChI=1/C16H24N2O2/c1-11(2)9-17-15(19)13-5-7-14(8-6-13)16(20)18-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2926 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -3.13864	SlogP: 2.4582	Reactive groups: 0

Topological Properties
Globularity: 0.0254756	Sterimol/B1: 2.30567	Sterimol/B2: 2.51357	Sterimol/B3: 4.44107
Sterimol/B4: 6.92382	Sterimol/L: 17.993

Surface and Volume Properties
Accessible surface: 574.52	Positive charged surface: 377.78	Negative charged surface: 196.74	Volume: 295
Hydrophobic surface: 412.384	Hydrophilic surface: 162.136

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

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.