MMsINC Database Search


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MMsINC code: MMs00739042

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O1CCN(CC1)C(=O)C(NC(=O)c1ccccc1)=C(C)C

InChI:

InChI=1/C16H20N2O3/c1-12(2)14(16(20)18-8-10-21-11-9-18)17-15(19)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3732 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -2.48475	SlogP: 1.5691	Reactive groups: 0

Topological Properties
Globularity: 0.0939045	Sterimol/B1: 2.42668	Sterimol/B2: 4.07007	Sterimol/B3: 4.28238
Sterimol/B4: 7.79425	Sterimol/L: 14.4799

Surface and Volume Properties
Accessible surface: 514.423	Positive charged surface: 338.682	Negative charged surface: 175.74	Volume: 283.5
Hydrophobic surface: 457.286	Hydrophilic surface: 57.137

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.