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MMsINC code: MMs01894762

Type: Neutral
Formula: C₂₀H₂₈N₂O₂

SMILES:

O(C)c1cc2c(n(C)c(C)c2C(=O)CN2CCCCC2CC)cc1

InChI:

InChI=1/C20H28N2O2/c1-5-15-8-6-7-11-22(15)13-19(23)20-14(2)21(3)18-10-9-16(24-4)12-17(18)20/h9-10,12,15H,5-8,11,13H2,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7919 kcal/mol

Physical Properties
Molecular Weight: 328.456 g/mol	logS: -3.41849	SlogP: 4.30172	Reactive groups: 0

Topological Properties
Globularity: 0.0594726	Sterimol/B1: 3.21643	Sterimol/B2: 3.36335	Sterimol/B3: 3.7872
Sterimol/B4: 8.70539	Sterimol/L: 15.2912

Surface and Volume Properties
Accessible surface: 590.8	Positive charged surface: 436.144	Negative charged surface: 150.139	Volume: 346.375
Hydrophobic surface: 536.456	Hydrophilic surface: 54.344

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01894763
IBS-ZINC04808404