MMsINC Database Search


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MMsINC code: MMs00881498

Type: Neutral
Formula: C₁₈H₁₅FN₂

SMILES:

Fc1cc(Nc2c3CCCc3nc3c2cccc3)ccc1

InChI:

InChI=1/C18H15FN2/c19-12-5-3-6-13(11-12)20-18-14-7-1-2-9-16(14)21-17-10-4-8-15(17)18/h1-3,5-7,9,11H,4,8,10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3134 kcal/mol

Physical Properties
Molecular Weight: 278.33 g/mol	logS: -4.46231	SlogP: 4.60614	Reactive groups: 0

Topological Properties
Globularity: 0.175255	Sterimol/B1: 2.62872	Sterimol/B2: 3.03817	Sterimol/B3: 5.02165
Sterimol/B4: 9.33338	Sterimol/L: 12.4104

Surface and Volume Properties
Accessible surface: 499.628	Positive charged surface: 296.975	Negative charged surface: 199.87	Volume: 269.75
Hydrophobic surface: 465.838	Hydrophilic surface: 33.79

Pharmacophoric Properties
Hydrogen bond donors: 1	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.