MMsINC Database Search


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MMsINC code: MMs03024754

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

O(CC)C(=O)NCC1c2c(C=Cc3c1cccc3)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8621 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -4.24075	SlogP: 4.0484	Reactive groups: 0

Topological Properties
Globularity: 0.170974	Sterimol/B1: 3.4851	Sterimol/B2: 3.81614	Sterimol/B3: 4.60739
Sterimol/B4: 6.9794	Sterimol/L: 15.8097

Surface and Volume Properties
Accessible surface: 551.945	Positive charged surface: 352.31	Negative charged surface: 199.635	Volume: 296.375
Hydrophobic surface: 473.969	Hydrophilic surface: 77.976

Pharmacophoric Properties
Hydrogen bond donors: 1	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.