MMsINC Database Search


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MMsINC code: MMs01502475

Type: Neutral
Formula: C₂₀H₁₉NO₂

SMILES:

O(C(C)C)c1ccc(cc1)C(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C20H19NO2/c1-14(2)23-17-12-10-16(11-13-17)20(22)21-19-9-5-7-15-6-3-4-8-18(15)19/h3-14H,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.056 kcal/mol

Physical Properties
Molecular Weight: 305.377 g/mol	logS: -5.93755	SlogP: 4.8793	Reactive groups: 0

Topological Properties
Globularity: 0.0238405	Sterimol/B1: 2.02493	Sterimol/B2: 4.78745	Sterimol/B3: 4.80745
Sterimol/B4: 5.24479	Sterimol/L: 18.1963

Surface and Volume Properties
Accessible surface: 568.601	Positive charged surface: 319.753	Negative charged surface: 239.629	Volume: 308.25
Hydrophobic surface: 494.012	Hydrophilic surface: 74.589

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.