MMsINC Database Search


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MMsINC code: MMs00102132

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

O(CC(C)C)c1ccc(cc1)C(=O)Nc1cc2c(cc1)cccc2

InChI:

InChI=1/C21H21NO2/c1-15(2)14-24-20-11-8-17(9-12-20)21(23)22-19-10-7-16-5-3-4-6-18(16)13-19/h3-13,15H,14H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4731 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -6.01388	SlogP: 5.1269	Reactive groups: 0

Topological Properties
Globularity: 0.0176167	Sterimol/B1: 2.49906	Sterimol/B2: 3.09087	Sterimol/B3: 4.02013
Sterimol/B4: 5.46332	Sterimol/L: 20.5655

Surface and Volume Properties
Accessible surface: 608.602	Positive charged surface: 357.909	Negative charged surface: 240.436	Volume: 327.125
Hydrophobic surface: 527.752	Hydrophilic surface: 80.85

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.