MMsINC Database Search


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MMsINC code: MMs01399035

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

O(C(=O)c1cc(nc2c1cccc2)C)Cc1ccc(cc1)C

InChI:

InChI=1/C19H17NO2/c1-13-7-9-15(10-8-13)12-22-19(21)17-11-14(2)20-18-6-4-3-5-16(17)18/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9462 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -4.91036	SlogP: 4.47504	Reactive groups: 0

Topological Properties
Globularity: 0.0418922	Sterimol/B1: 3.51857	Sterimol/B2: 3.83416	Sterimol/B3: 4.99764
Sterimol/B4: 5.41002	Sterimol/L: 17.4275

Surface and Volume Properties
Accessible surface: 568.841	Positive charged surface: 333.346	Negative charged surface: 230.376	Volume: 294.125
Hydrophobic surface: 518.534	Hydrophilic surface: 50.307

Pharmacophoric Properties
Hydrogen bond donors: 0	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.