MMsINC Database Search


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MMsINC code: MMs02688321

Type: Neutral
Formula: C₁₉H₁₅FN₂O

SMILES:

Fc1ccc(cc1)\C=C\C(=O)Nc1cc(nc2c1cccc2)C

InChI:

InChI=1/C19H15FN2O/c1-13-12-18(16-4-2-3-5-17(16)21-13)22-19(23)11-8-14-6-9-15(20)10-7-14/h2-12H,1H3,(H,21,22,23)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1994 kcal/mol

Physical Properties
Molecular Weight: 306.34 g/mol	logS: -5.0576	SlogP: 4.33422	Reactive groups: 0

Topological Properties
Globularity: 0.0108949	Sterimol/B1: 2.03856	Sterimol/B2: 2.53375	Sterimol/B3: 2.94325
Sterimol/B4: 8.91298	Sterimol/L: 17.4846

Surface and Volume Properties
Accessible surface: 557.9	Positive charged surface: 291.324	Negative charged surface: 261.74	Volume: 293.625
Hydrophobic surface: 502.439	Hydrophilic surface: 55.461

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.