MMsINC Database Search


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MMsINC code: MMs03315486

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

OCC(NC(=O)c1ccccc1Nc1ccccc1C)(C)C

InChI:

InChI=1/C18H22N2O2/c1-13-8-4-6-10-15(13)19-16-11-7-5-9-14(16)17(22)20-18(2,3)12-21/h4-11,19,21H,12H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.129 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.76368	SlogP: 3.23932	Reactive groups: 0

Topological Properties
Globularity: 0.214577	Sterimol/B1: 2.13706	Sterimol/B2: 3.24449	Sterimol/B3: 6.57251
Sterimol/B4: 8.26394	Sterimol/L: 13.2368

Surface and Volume Properties
Accessible surface: 538.817	Positive charged surface: 358.208	Negative charged surface: 180.609	Volume: 303.25
Hydrophobic surface: 443.978	Hydrophilic surface: 94.839

Pharmacophoric Properties
Hydrogen bond donors: 3	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.