MMsINC Database Search


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MMsINC code: MMs02628174

Type: Neutral
Formula: C₁₈H₁₅FN₂O

SMILES:

Fc1ccc(cc1)C(=O)N1CCc2c([nH]c3c2cccc3)C1

InChI:

InChI=1/C18H15FN2O/c19-13-7-5-12(6-8-13)18(22)21-10-9-15-14-3-1-2-4-16(14)20-17(15)11-21/h1-8,20H,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8807 kcal/mol

Physical Properties
Molecular Weight: 294.329 g/mol	logS: -4.11459	SlogP: 3.77187	Reactive groups: 0

Topological Properties
Globularity: 0.0825552	Sterimol/B1: 3.01352	Sterimol/B2: 4.3238	Sterimol/B3: 4.4157
Sterimol/B4: 5.07924	Sterimol/L: 15.0817

Surface and Volume Properties
Accessible surface: 514.923	Positive charged surface: 294.255	Negative charged surface: 215.384	Volume: 276.625
Hydrophobic surface: 452.603	Hydrophilic surface: 62.32

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.