MMsINC Database Search


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MMsINC code: MMs00986289

Type: Neutral
Formula: C₁₇H₂₂N₂O₃

SMILES:

O(CC(=O)NCCC(C)C)C1=CC(=O)N(c2c1cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4304 kcal/mol

Physical Properties
Molecular Weight: 302.374 g/mol	logS: -3.9276	SlogP: 2.1828	Reactive groups: 0

Topological Properties
Globularity: 0.0155722	Sterimol/B1: 2.37879	Sterimol/B2: 3.72128	Sterimol/B3: 4.23978
Sterimol/B4: 6.18633	Sterimol/L: 18.2176

Surface and Volume Properties
Accessible surface: 577.917	Positive charged surface: 400.755	Negative charged surface: 177.163	Volume: 302.75
Hydrophobic surface: 440.87	Hydrophilic surface: 137.047

Pharmacophoric Properties
Hydrogen bond donors: 1	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.