MMsINC Database Search


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MMsINC code: MMs01741734

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

O=C1Nc2c(cccc2)C1CC(=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C19H19NO2/c1-12(2)13-7-9-14(10-8-13)18(21)11-16-15-5-3-4-6-17(15)20-19(16)22/h3-10,12,16H,11H2,1-2H3,(H,20,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6049 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -5.13093	SlogP: 4.1187	Reactive groups: 0

Topological Properties
Globularity: 0.0586503	Sterimol/B1: 2.09758	Sterimol/B2: 4.05018	Sterimol/B3: 4.87089
Sterimol/B4: 5.23109	Sterimol/L: 16.4981

Surface and Volume Properties
Accessible surface: 547.689	Positive charged surface: 334.956	Negative charged surface: 212.733	Volume: 295.25
Hydrophobic surface: 417.81	Hydrophilic surface: 129.879

Pharmacophoric Properties
Hydrogen bond donors: 1	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.