MMsINC Database Search


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MMsINC code: MMs00595211

Type: Neutral
Formula: C₁₉H₁₈FN₃O

SMILES:

Fc1ccc(cc1)C(=O)NCCc1nc2c(n1CC=C)cccc2

InChI:

InChI=1/C19H18FN3O/c1-2-13-23-17-6-4-3-5-16(17)22-18(23)11-12-21-19(24)14-7-9-15(20)10-8-14/h2-10H,1,11-13H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9052 kcal/mol

Physical Properties
Molecular Weight: 323.371 g/mol	logS: -4.29712	SlogP: 3.60027	Reactive groups: 0

Topological Properties
Globularity: 0.0630531	Sterimol/B1: 2.097	Sterimol/B2: 3.67045	Sterimol/B3: 3.99354
Sterimol/B4: 7.69229	Sterimol/L: 18.3884

Surface and Volume Properties
Accessible surface: 583.096	Positive charged surface: 328.459	Negative charged surface: 254.637	Volume: 313.125
Hydrophobic surface: 478.56	Hydrophilic surface: 104.536

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.