MMsINC Database Search


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MMsINC code: MMs00139677

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O=C(C(C)C)c1c2c(n(c1)CC(=O)NC(C)C)cccc2

InChI:

InChI=1/C17H22N2O2/c1-11(2)17(21)14-9-19(10-16(20)18-12(3)4)15-8-6-5-7-13(14)15/h5-9,11-12H,10H2,1-4H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5932 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.11159	SlogP: 3.271	Reactive groups: 0

Topological Properties
Globularity: 0.0790219	Sterimol/B1: 2.49056	Sterimol/B2: 2.54486	Sterimol/B3: 4.81316
Sterimol/B4: 8.46328	Sterimol/L: 14.8359

Surface and Volume Properties
Accessible surface: 563.785	Positive charged surface: 360.141	Negative charged surface: 197.398	Volume: 297.125
Hydrophobic surface: 419.188	Hydrophilic surface: 144.597

Pharmacophoric Properties
Hydrogen bond donors: 1	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.