MMsINC Database Search


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MMsINC code: MMs00535776

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

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

InChI:

InChI=1/C16H22N2O3/c1-3-5-6-12-21-14-9-7-13(8-10-14)18-16(20)15(19)17-11-4-2/h4,7-10H,2-3,5-6,11-12H2,1H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2615 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -3.86557	SlogP: 2.4963	Reactive groups: 0

Topological Properties
Globularity: 0.0168243	Sterimol/B1: 2.76991	Sterimol/B2: 3.35945	Sterimol/B3: 3.46732
Sterimol/B4: 4.39593	Sterimol/L: 22.4253

Surface and Volume Properties
Accessible surface: 610.25	Positive charged surface: 410.802	Negative charged surface: 199.448	Volume: 296.125
Hydrophobic surface: 421.116	Hydrophilic surface: 189.134

Pharmacophoric Properties
Hydrogen bond donors: 2	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.