MMsINC Database Search


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MMsINC code: MMs02668593

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

OC(C)c1cc(NC(=O)c2ccc(cc2)C(C)(C)C)ccc1

InChI:

InChI=1/C19H23NO2/c1-13(21)15-6-5-7-17(12-15)20-18(22)14-8-10-16(11-9-14)19(2,3)4/h5-13,21H,1-4H3,(H,20,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8086 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -5.47268	SlogP: 4.3852	Reactive groups: 0

Topological Properties
Globularity: 0.0333126	Sterimol/B1: 2.26347	Sterimol/B2: 2.90737	Sterimol/B3: 4.17536
Sterimol/B4: 6.33392	Sterimol/L: 17.601

Surface and Volume Properties
Accessible surface: 575.126	Positive charged surface: 361.657	Negative charged surface: 213.469	Volume: 308.375
Hydrophobic surface: 422.069	Hydrophilic surface: 153.057

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.