MMsINC Database Search


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MMsINC code: MMs02668242

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

OC(c1ccccc1NC(=O)C(C)(C)C)c1ccccc1

InChI:

InChI=1/C18H21NO2/c1-18(2,3)17(21)19-15-12-8-7-11-14(15)16(20)13-9-5-4-6-10-13/h4-12,16,20H,1-3H3,(H,19,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6321 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -3.73856	SlogP: 3.8484	Reactive groups: 0

Topological Properties
Globularity: 0.149244	Sterimol/B1: 3.45243	Sterimol/B2: 4.18318	Sterimol/B3: 5.54565
Sterimol/B4: 5.65299	Sterimol/L: 13.3625

Surface and Volume Properties
Accessible surface: 512.021	Positive charged surface: 285.759	Negative charged surface: 226.262	Volume: 293.375
Hydrophobic surface: 406.143	Hydrophilic surface: 105.878

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.