MMsINC Database Search


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MMsINC code: MMs00795538

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

O=C(NCc1ccc(cc1)CC)C(=O)NCCC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0538 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -4.25214	SlogP: 2.29387	Reactive groups: 0

Topological Properties
Globularity: 0.0301031	Sterimol/B1: 3.46697	Sterimol/B2: 3.52749	Sterimol/B3: 3.77607
Sterimol/B4: 4.22957	Sterimol/L: 20.6156

Surface and Volume Properties
Accessible surface: 592.788	Positive charged surface: 404.241	Negative charged surface: 188.547	Volume: 294.375
Hydrophobic surface: 419.314	Hydrophilic surface: 173.474

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.