MMsINC Database Search


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MMsINC code: MMs02467905

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O1CCC(=O)N2C(CCC2)C(=O)NCCc2ccc1cc2

InChI:

InChI=1/C16H20N2O3/c19-15-8-11-21-13-5-3-12(4-6-13)7-9-17-16(20)14-2-1-10-18(14)15/h3-6,14H,1-2,7-11H2,(H,17,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.801 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -2.29258	SlogP: 1.11877	Reactive groups: 0

Topological Properties
Globularity: 0.177507	Sterimol/B1: 2.432	Sterimol/B2: 4.85442	Sterimol/B3: 5.26559
Sterimol/B4: 5.34663	Sterimol/L: 11.5967

Surface and Volume Properties
Accessible surface: 456.162	Positive charged surface: 343.867	Negative charged surface: 112.296	Volume: 270.625
Hydrophobic surface: 412.382	Hydrophilic surface: 43.78

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.