MMsINC Database Search


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MMsINC code: MMs01355559

Type: Neutral
Formula: C₂₀H₁₉FN₂O₂

SMILES:

Fc1cc(ccc1OCCCC)-c1nn(cc1C=O)-c1ccccc1

InChI:

InChI=1/C20H19FN2O2/c1-2-3-11-25-19-10-9-15(12-18(19)21)20-16(14-24)13-23(22-20)17-7-5-4-6-8-17/h4-10,12-14H,2-3,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7324 kcal/mol

Physical Properties
Molecular Weight: 338.382 g/mol	logS: -5.32964	SlogP: 4.6698	Reactive groups: 1

Topological Properties
Globularity: 0.0123743	Sterimol/B1: 2.75081	Sterimol/B2: 3.00859	Sterimol/B3: 4.22538
Sterimol/B4: 7.13304	Sterimol/L: 20.134

Surface and Volume Properties
Accessible surface: 620.684	Positive charged surface: 352.922	Negative charged surface: 267.762	Volume: 328.25
Hydrophobic surface: 503.28	Hydrophilic surface: 117.404

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.