MMsINC Database Search


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MMsINC code: MMs02613591

Type: Neutral
Formula: C₁₈H₁₆FN₃

SMILES:

Fc1ccc(cc1)-c1cnc(nc1)N(Cc1ccccc1)C

InChI:

InChI=1/C18H16FN3/c1-22(13-14-5-3-2-4-6-14)18-20-11-16(12-21-18)15-7-9-17(19)10-8-15/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7517 kcal/mol

Physical Properties
Molecular Weight: 293.345 g/mol	logS: -5.30615	SlogP: 4.1855	Reactive groups: 0

Topological Properties
Globularity: 0.0610596	Sterimol/B1: 2.32365	Sterimol/B2: 3.22983	Sterimol/B3: 3.69859
Sterimol/B4: 7.70184	Sterimol/L: 16.5149

Surface and Volume Properties
Accessible surface: 533.456	Positive charged surface: 329.013	Negative charged surface: 193.823	Volume: 289.125
Hydrophobic surface: 508.761	Hydrophilic surface: 24.695

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.