MMsINC Database Search


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MMsINC code: MMs00101401

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O=C(C)c1ccc(NC(=O)c2ccc(cc2)C(C)(C)C)cc1

InChI:

InChI=1/C19H21NO2/c1-13(21)14-7-11-17(12-8-14)20-18(22)15-5-9-16(10-6-15)19(2,3)4/h5-12H,1-4H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9372 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -5.68672	SlogP: 4.439	Reactive groups: 0

Topological Properties
Globularity: 0.0267227	Sterimol/B1: 3.19721	Sterimol/B2: 3.34376	Sterimol/B3: 3.69648
Sterimol/B4: 4.48957	Sterimol/L: 18.7244

Surface and Volume Properties
Accessible surface: 561.939	Positive charged surface: 329.189	Negative charged surface: 232.75	Volume: 306.625
Hydrophobic surface: 431.127	Hydrophilic surface: 130.812

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.