MMsINC Database Search


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MMsINC code: MMs03942754

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

Oc1cc(C)c(NC(=O)Cc2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C19H17NO2/c1-13-11-16(21)9-10-18(13)20-19(22)12-15-7-4-6-14-5-2-3-8-17(14)15/h2-11,21H,12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9362 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -5.09274	SlogP: 4.03499	Reactive groups: 0

Topological Properties
Globularity: 0.145176	Sterimol/B1: 2.74293	Sterimol/B2: 3.21782	Sterimol/B3: 5.62661
Sterimol/B4: 6.40755	Sterimol/L: 14.7787

Surface and Volume Properties
Accessible surface: 537.236	Positive charged surface: 314.202	Negative charged surface: 215.389	Volume: 289.625
Hydrophobic surface: 461.135	Hydrophilic surface: 76.101

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.