MMsINC Database Search


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MMsINC code: MMs01570952

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O(C(=O)c1c2c(nc(CC)c1C)cccc2)C(C(=O)N)C

InChI:

InChI=1/C16H18N2O3/c1-4-12-9(2)14(16(20)21-10(3)15(17)19)11-7-5-6-8-13(11)18-12/h5-8,10H,4H2,1-3H3,(H2,17,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0866 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -3.63655	SlogP: 2.13619	Reactive groups: 0

Topological Properties
Globularity: 0.0762433	Sterimol/B1: 2.34982	Sterimol/B2: 2.43235	Sterimol/B3: 4.71734
Sterimol/B4: 8.91078	Sterimol/L: 13.231

Surface and Volume Properties
Accessible surface: 530.557	Positive charged surface: 308.507	Negative charged surface: 215.85	Volume: 276.625
Hydrophobic surface: 347.859	Hydrophilic surface: 182.698

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.