MMsINC Database Search


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MMsINC code: MMs03508565

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

O=C(Nc1cc(NC(=O)CCCC)ccc1)CCCC

InChI:

InChI=1/C16H24N2O2/c1-3-5-10-15(19)17-13-8-7-9-14(12-13)18-16(20)11-6-4-2/h7-9,12H,3-6,10-11H2,1-2H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9695 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -4.2682	SlogP: 3.944	Reactive groups: 0

Topological Properties
Globularity: 0.0148183	Sterimol/B1: 2.59304	Sterimol/B2: 3.2181	Sterimol/B3: 3.38025
Sterimol/B4: 4.90248	Sterimol/L: 21.7355

Surface and Volume Properties
Accessible surface: 595.014	Positive charged surface: 432.071	Negative charged surface: 162.943	Volume: 292.875
Hydrophobic surface: 463.268	Hydrophilic surface: 131.746

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.