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MMsINC code: MMs03067179

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

OC(=O)Cc1c2c([nH]c1-c1ccc(cc1C)C)c(C)c(cc2)C

InChI:

InChI=1/C20H21NO2/c1-11-5-7-15(13(3)9-11)20-17(10-18(22)23)16-8-6-12(2)14(4)19(16)21-20/h5-9,21H,10H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0259 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -5.68306	SlogP: 4.69565	Reactive groups: 0

Topological Properties
Globularity: 0.110854	Sterimol/B1: 3.2674	Sterimol/B2: 3.62021	Sterimol/B3: 4.65915
Sterimol/B4: 7.1518	Sterimol/L: 15.7881

Surface and Volume Properties
Accessible surface: 561.151	Positive charged surface: 344.198	Negative charged surface: 214.118	Volume: 312.5
Hydrophobic surface: 461.412	Hydrophilic surface: 99.739

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

MMs03067180
PUBCHEM-ZINC03742199