MMsINC Database Search


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MMsINC code: MMs01524865

Type: Neutral
Formula: C₁₈H₁₆FN₃O₂

SMILES:

Fc1ccc(cc1)C(NC(=O)C1=NN(C)C(=O)c2c1cccc2)C

InChI:

InChI=1/C18H16FN3O2/c1-11(12-7-9-13(19)10-8-12)20-17(23)16-14-5-3-4-6-15(14)18(24)22(2)21-16/h3-11H,1-2H3,(H,20,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7992 kcal/mol

Physical Properties
Molecular Weight: 325.343 g/mol	logS: -4.64812	SlogP: 2.5883	Reactive groups: 0

Topological Properties
Globularity: 0.0559309	Sterimol/B1: 2.15245	Sterimol/B2: 3.21814	Sterimol/B3: 5.12882
Sterimol/B4: 7.34653	Sterimol/L: 16.0663

Surface and Volume Properties
Accessible surface: 566.712	Positive charged surface: 332.835	Negative charged surface: 233.877	Volume: 300
Hydrophobic surface: 466.733	Hydrophilic surface: 99.979

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.