MMsINC Database Search


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MMsINC code: MMs01943792

Type: Neutral
Formula: C₁₉H₁₈FN₃O

SMILES:

Fc1cc2cc([nH]c2cc1)C(=O)Nc1ccccc1N1CCCC1

InChI:

InChI=1/C19H18FN3O/c20-14-7-8-15-13(11-14)12-17(21-15)19(24)22-16-5-1-2-6-18(16)23-9-3-4-10-23/h1-2,5-8,11-12,21H,3-4,9-10H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.909 kcal/mol

Physical Properties
Molecular Weight: 323.371 g/mol	logS: -4.57246	SlogP: 4.1595	Reactive groups: 0

Topological Properties
Globularity: 0.0463346	Sterimol/B1: 2.55435	Sterimol/B2: 2.88321	Sterimol/B3: 3.79695
Sterimol/B4: 8.25885	Sterimol/L: 15.979

Surface and Volume Properties
Accessible surface: 573.945	Positive charged surface: 342.037	Negative charged surface: 226.209	Volume: 308
Hydrophobic surface: 499.114	Hydrophilic surface: 74.831

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.