MMsINC Database Search


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MMsINC code: MMs00136039

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

O(CC(=O)N1CCC(CC1)C(=O)N)c1ccc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3961 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -2.72365	SlogP: 1.40614	Reactive groups: 0

Topological Properties
Globularity: 0.0342979	Sterimol/B1: 2.49922	Sterimol/B2: 3.30829	Sterimol/B3: 3.55719
Sterimol/B4: 6.34261	Sterimol/L: 16.6712

Surface and Volume Properties
Accessible surface: 551.922	Positive charged surface: 379.591	Negative charged surface: 172.332	Volume: 288.25
Hydrophobic surface: 417.19	Hydrophilic surface: 134.732

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.