MMsINC Database Search


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MMsINC code: MMs00587384

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

Oc1cc(C)c(NC(=O)c2cc(ccc2)C)cc1C(C)C

InChI:

InChI=1/C18H21NO2/c1-11(2)15-10-16(13(4)9-17(15)20)19-18(21)14-7-5-6-12(3)8-14/h5-11,20H,1-4H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0203 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.81822	SlogP: 4.38474	Reactive groups: 0

Topological Properties
Globularity: 0.0530848	Sterimol/B1: 2.88008	Sterimol/B2: 2.97154	Sterimol/B3: 4.32382
Sterimol/B4: 7.70668	Sterimol/L: 14.9143

Surface and Volume Properties
Accessible surface: 543.072	Positive charged surface: 339.803	Negative charged surface: 203.269	Volume: 294.375
Hydrophobic surface: 434.088	Hydrophilic surface: 108.984

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: no related molecules available.