MMsINC Database Search


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MMsINC code: MMs02566676

Type: Neutral
Formula: C₂₀H₂₁NO

SMILES:

O1c2c(cc(cc2)C)/C(=N\CC(C)C)/C=C1c1ccccc1

InChI:

InChI=1/C20H21NO/c1-14(2)13-21-18-12-20(16-7-5-4-6-8-16)22-19-10-9-15(3)11-17(18)19/h4-12,14H,13H2,1-3H3/b21-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3359 kcal/mol

Physical Properties
Molecular Weight: 291.394 g/mol	logS: -5.84793	SlogP: 4.87362	Reactive groups: 0

Topological Properties
Globularity: 0.0299805	Sterimol/B1: 2.54489	Sterimol/B2: 3.26342	Sterimol/B3: 3.49602
Sterimol/B4: 10.0258	Sterimol/L: 14.8338

Surface and Volume Properties
Accessible surface: 573.772	Positive charged surface: 353.326	Negative charged surface: 220.446	Volume: 310.25
Hydrophobic surface: 523.504	Hydrophilic surface: 50.268

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.