MMsINC Database Search


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MMsINC code: MMs02901562

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)CO

InChI:

InChI=1/C16H22N2O3/c1-16(2,3)21-15(20)18-12(10-19)8-11-9-17-14-7-5-4-6-13(11)14/h4-7,9,12,17,19H,8,10H2,1-3H3,(H,18,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6182 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -2.73829	SlogP: 2.59597	Reactive groups: 0

Topological Properties
Globularity: 0.162819	Sterimol/B1: 2.64974	Sterimol/B2: 3.21914	Sterimol/B3: 5.32532
Sterimol/B4: 8.20666	Sterimol/L: 13.7294

Surface and Volume Properties
Accessible surface: 554.111	Positive charged surface: 370.92	Negative charged surface: 179.578	Volume: 291.25
Hydrophobic surface: 383.245	Hydrophilic surface: 170.866

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.