MMsINC Database Search


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MMsINC code: MMs00044206

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

o1c2c(nc1CC(=O)c1ccc(cc1)C(C)(C)C)cccc2

InChI:

InChI=1/C19H19NO2/c1-19(2,3)14-10-8-13(9-11-14)16(21)12-18-20-15-6-4-5-7-17(15)22-18/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5953 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -6.00057	SlogP: 4.55067	Reactive groups: 0

Topological Properties
Globularity: 0.0472467	Sterimol/B1: 2.70616	Sterimol/B2: 3.10887	Sterimol/B3: 4.24339
Sterimol/B4: 5.20799	Sterimol/L: 17.8789

Surface and Volume Properties
Accessible surface: 561.018	Positive charged surface: 330.707	Negative charged surface: 230.311	Volume: 299.125
Hydrophobic surface: 435.015	Hydrophilic surface: 126.003

Pharmacophoric Properties
Hydrogen bond donors: 0	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.