MMsINC Database Search


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MMsINC code: MMs00356299

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C(Nc1cc(C)c(cc1)C)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C18H20N2O2/c1-12-9-10-16(11-13(12)2)20-18(22)17(21)19-14(3)15-7-5-4-6-8-15/h4-11,14H,1-3H3,(H,19,21)(H,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3195 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -4.80249	SlogP: 3.21484	Reactive groups: 0

Topological Properties
Globularity: 0.0545366	Sterimol/B1: 2.83892	Sterimol/B2: 4.18836	Sterimol/B3: 4.51303
Sterimol/B4: 4.76033	Sterimol/L: 17.6977

Surface and Volume Properties
Accessible surface: 579.336	Positive charged surface: 338.482	Negative charged surface: 240.855	Volume: 301.875
Hydrophobic surface: 473.871	Hydrophilic surface: 105.465

Pharmacophoric Properties
Hydrogen bond donors: 2	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.