MMsINC Database Search


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MMsINC code: MMs02011206

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O1CCN(CC1)C(=O)C(=O)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C16H18N2O3/c1-11-14(12-5-3-4-6-13(12)17(11)2)15(19)16(20)18-7-9-21-10-8-18/h3-6H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.209 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -2.54515	SlogP: 1.88742	Reactive groups: 0

Topological Properties
Globularity: 0.0945796	Sterimol/B1: 1.969	Sterimol/B2: 3.50136	Sterimol/B3: 4.36007
Sterimol/B4: 8.50478	Sterimol/L: 13.6469

Surface and Volume Properties
Accessible surface: 498.253	Positive charged surface: 343.61	Negative charged surface: 150.771	Volume: 274.75
Hydrophobic surface: 427.691	Hydrophilic surface: 70.562

Pharmacophoric Properties
Hydrogen bond donors: 0	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.