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MMsINC code: MMs00832249

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

OC(=O)CCc1n(c(cc1)-c1ccc(cc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C21H21NO2/c1-15-3-7-17(8-4-15)20-13-11-19(12-14-21(23)24)22(20)18-9-5-16(2)6-10-18/h3-11,13H,12,14H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4879 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -4.9547	SlogP: 4.77831	Reactive groups: 0

Topological Properties
Globularity: 0.0777352	Sterimol/B1: 2.63164	Sterimol/B2: 4.26738	Sterimol/B3: 5.46581
Sterimol/B4: 6.63479	Sterimol/L: 16.3408

Surface and Volume Properties
Accessible surface: 586.467	Positive charged surface: 349.245	Negative charged surface: 237.222	Volume: 326.875
Hydrophobic surface: 481.8	Hydrophilic surface: 104.667

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00832250
CHEMDIV-ZINC00094828