MMsINC Database Search


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MMsINC code: MMs02579391

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

O1c2c(/C(=N\O)/C=C1c1ccc(cc1)C(C)(C)C)c(cc(c2)C)C

InChI:

InChI=1/C21H23NO2/c1-13-10-14(2)20-17(22-23)12-18(24-19(20)11-13)15-6-8-16(9-7-15)21(3,4)5/h6-12,23H,1-5H3/b22-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.969 kcal/mol

Physical Properties
Molecular Weight: 321.42 g/mol	logS: -7.33113	SlogP: 5.21274	Reactive groups: 0

Topological Properties
Globularity: 0.0273724	Sterimol/B1: 2.26668	Sterimol/B2: 3.54269	Sterimol/B3: 3.65056
Sterimol/B4: 9.40248	Sterimol/L: 16.3414

Surface and Volume Properties
Accessible surface: 588.836	Positive charged surface: 368.931	Negative charged surface: 219.904	Volume: 331.625
Hydrophobic surface: 470.865	Hydrophilic surface: 117.971

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.