MMsINC Database Search


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MMsINC code: MMs01454894

Type: Neutral
Formula: C₁₇H₂₂N₂O₃

SMILES:

O(C(=O)CCc1c2c([nH]c1)cccc2)CC(=O)NC(C)(C)C

InChI:

InChI=1/C17H22N2O3/c1-17(2,3)19-15(20)11-22-16(21)9-8-12-10-18-14-7-5-4-6-13(12)14/h4-7,10,18H,8-9,11H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3994 kcal/mol

Physical Properties
Molecular Weight: 302.374 g/mol	logS: -3.1541	SlogP: 2.55837	Reactive groups: 1

Topological Properties
Globularity: 0.0448522	Sterimol/B1: 2.08474	Sterimol/B2: 3.98855	Sterimol/B3: 5.14256
Sterimol/B4: 5.33374	Sterimol/L: 18.5974

Surface and Volume Properties
Accessible surface: 593.482	Positive charged surface: 379.883	Negative charged surface: 208.771	Volume: 304.625
Hydrophobic surface: 420.464	Hydrophilic surface: 173.018

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