MMsINC Database Search


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MMsINC code: MMs00555400

Type: Neutral
Formula: C₁₉H₂₀FN₃O₂

SMILES:

Fc1cc(ccc1)C(=O)NCC(=O)N\N=C(\CCC)/c1ccccc1

InChI:

InChI=1/C19H20FN3O2/c1-2-7-17(14-8-4-3-5-9-14)22-23-18(24)13-21-19(25)15-10-6-11-16(20)12-15/h3-6,8-12H,2,7,13H2,1H3,(H,21,25)(H,23,24)/b22-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0701 kcal/mol

Physical Properties
Molecular Weight: 341.386 g/mol	logS: -5.02885	SlogP: 2.8761	Reactive groups: 0

Topological Properties
Globularity: 0.0128594	Sterimol/B1: 2.00388	Sterimol/B2: 2.43863	Sterimol/B3: 3.31136
Sterimol/B4: 9.39652	Sterimol/L: 19.2222

Surface and Volume Properties
Accessible surface: 629.105	Positive charged surface: 347.115	Negative charged surface: 281.99	Volume: 329.5
Hydrophobic surface: 505.711	Hydrophilic surface: 123.394

Pharmacophoric Properties
Hydrogen bond donors: 2	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.