MMsINC Database Search


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MMsINC code: MMs00610878

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

O(C(=O)c1cc(nc2c1cccc2)-c1ccc(cc1C)C)C

InChI:

InChI=1/C19H17NO2/c1-12-8-9-14(13(2)10-12)18-11-16(19(21)22-3)15-6-4-5-7-17(15)20-18/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.381 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -5.69817	SlogP: 4.30524	Reactive groups: 0

Topological Properties
Globularity: 0.0561733	Sterimol/B1: 2.85143	Sterimol/B2: 4.05447	Sterimol/B3: 5.82103
Sterimol/B4: 6.55059	Sterimol/L: 14.6889

Surface and Volume Properties
Accessible surface: 545.654	Positive charged surface: 339.728	Negative charged surface: 196.68	Volume: 292
Hydrophobic surface: 501.858	Hydrophilic surface: 43.796

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.