MMsINC Database Search


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MMsINC code: MMs01942054

Type: Neutral
Formula: C₁₇H₁₆FN₃O

SMILES:

Fc1cc2cc([nH]c2cc1)C(=O)Nc1ccc(N(C)C)cc1

InChI:

InChI=1/C17H16FN3O/c1-21(2)14-6-4-13(5-7-14)19-17(22)16-10-11-9-12(18)3-8-15(11)20-16/h3-10,20H,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7281 kcal/mol

Physical Properties
Molecular Weight: 297.333 g/mol	logS: -4.02008	SlogP: 3.6253	Reactive groups: 0

Topological Properties
Globularity: 0.0127127	Sterimol/B1: 2.50788	Sterimol/B2: 2.88556	Sterimol/B3: 2.97106
Sterimol/B4: 4.77005	Sterimol/L: 18.5096

Surface and Volume Properties
Accessible surface: 537.974	Positive charged surface: 332.873	Negative charged surface: 199.837	Volume: 283.75
Hydrophobic surface: 473.031	Hydrophilic surface: 64.943

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.