MMsINC Database Search


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MMsINC code: MMs00619662

Type: Neutral
Formula: C₂₀H₁₉NO₂

SMILES:

O(Cc1ccccc1)c1ccc(-n2c(C)c(cc2C)C=O)cc1

InChI:

InChI=1/C20H19NO2/c1-15-12-18(13-22)16(2)21(15)19-8-10-20(11-9-19)23-14-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9339 kcal/mol

Physical Properties
Molecular Weight: 305.377 g/mol	logS: -3.99714	SlogP: 4.75204	Reactive groups: 1

Topological Properties
Globularity: 0.038412	Sterimol/B1: 2.10385	Sterimol/B2: 3.15214	Sterimol/B3: 3.8053
Sterimol/B4: 7.17449	Sterimol/L: 19.0863

Surface and Volume Properties
Accessible surface: 582.637	Positive charged surface: 339.566	Negative charged surface: 243.072	Volume: 313.5
Hydrophobic surface: 501.176	Hydrophilic surface: 81.461

Pharmacophoric Properties
Hydrogen bond donors: 0	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.