MMsINC Database Search


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MMsINC code: MMs00584611

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

O(C)c1cc(NC(=O)Cc2c3c(ccc2)cccc3)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2646 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -5.3446	SlogP: 4.02957	Reactive groups: 0

Topological Properties
Globularity: 0.0828408	Sterimol/B1: 3.44387	Sterimol/B2: 4.10119	Sterimol/B3: 4.15361
Sterimol/B4: 5.67493	Sterimol/L: 16.304

Surface and Volume Properties
Accessible surface: 547.139	Positive charged surface: 339.99	Negative charged surface: 199.116	Volume: 290.125
Hydrophobic surface: 502.844	Hydrophilic surface: 44.295

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.