MMsINC Database Search


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MMsINC code: MMs00625259

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

O(CC)c1ccc(cc1)C(=O)Nc1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6099 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -5.61034	SlogP: 4.4908	Reactive groups: 0

Topological Properties
Globularity: 0.0139138	Sterimol/B1: 2.64533	Sterimol/B2: 2.85064	Sterimol/B3: 4.21092
Sterimol/B4: 5.65685	Sterimol/L: 17.3653

Surface and Volume Properties
Accessible surface: 555.36	Positive charged surface: 313.931	Negative charged surface: 230.485	Volume: 292
Hydrophobic surface: 490.649	Hydrophilic surface: 64.711

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.