MMsINC Database Search


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MMsINC code: MMs03348958

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O1C=2C(C=CC(=O)C=2CN(C)C)=C(O)C(CC)=C1c1ccccc1

InChI:

InChI=1/C20H21NO3/c1-4-14-18(23)15-10-11-17(22)16(12-21(2)3)20(15)24-19(14)13-8-6-5-7-9-13/h5-11,23H,4,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.278 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -4.60624	SlogP: 3.6046	Reactive groups: 1

Topological Properties
Globularity: 0.118424	Sterimol/B1: 2.90783	Sterimol/B2: 3.63868	Sterimol/B3: 4.48925
Sterimol/B4: 7.44902	Sterimol/L: 12.662

Surface and Volume Properties
Accessible surface: 557.354	Positive charged surface: 377.751	Negative charged surface: 175.297	Volume: 323.75
Hydrophobic surface: 457.838	Hydrophilic surface: 99.516

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03348959
PUBCHEM-ZINC05688521