MMsINC Database Search


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MMsINC code: MMs01975866

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

O1c2c(c(cc(c2)C)C)C(=O)C=C1c1ccc(N(C)C)cc1

InChI:

InChI=1/C19H19NO2/c1-12-9-13(2)19-16(21)11-17(22-18(19)10-12)14-5-7-15(8-6-14)20(3)4/h5-11H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.261 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -5.42374	SlogP: 3.98564	Reactive groups: 1

Topological Properties
Globularity: 0.00790166	Sterimol/B1: 2.29383	Sterimol/B2: 2.51297	Sterimol/B3: 2.51371
Sterimol/B4: 7.56949	Sterimol/L: 16.5107

Surface and Volume Properties
Accessible surface: 547.333	Positive charged surface: 368.601	Negative charged surface: 178.732	Volume: 298.625
Hydrophobic surface: 516.02	Hydrophilic surface: 31.313

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.