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MMsINC code: MMs03073054

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

OC(=O)Cc1c2cc(ccc2[nH]c1-c1ccccc1C)C(C)C

InChI:

InChI=1/C20H21NO2/c1-12(2)14-8-9-18-16(10-14)17(11-19(22)23)20(21-18)15-7-5-4-6-13(15)3/h4-10,12,21H,11H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2778 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -6.07911	SlogP: 4.89379	Reactive groups: 0

Topological Properties
Globularity: 0.124289	Sterimol/B1: 2.31347	Sterimol/B2: 4.51361	Sterimol/B3: 5.84466
Sterimol/B4: 6.10033	Sterimol/L: 15.9789

Surface and Volume Properties
Accessible surface: 563.82	Positive charged surface: 345.835	Negative charged surface: 214.655	Volume: 312.625
Hydrophobic surface: 417.028	Hydrophilic surface: 146.792

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03073055
PUBCHEM-ZINC03760000