MMsINC Database Search


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MMsINC code: MMs02911667

Type: Neutral
Formula: C₁₈H₁₈FN₃O₂

SMILES:

FCc1ccccc1\C=N\NC(=O)CCNC(=O)c1ccccc1

InChI:

InChI=1/C18H18FN3O2/c19-12-15-8-4-5-9-16(15)13-21-22-17(23)10-11-20-18(24)14-6-2-1-3-7-14/h1-9,13H,10-12H2,(H,20,24)(H,22,23)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3586 kcal/mol

Physical Properties
Molecular Weight: 327.359 g/mol	logS: -3.88989	SlogP: 2.6927	Reactive groups: 1

Topological Properties
Globularity: 0.0044043	Sterimol/B1: 2.38538	Sterimol/B2: 2.63662	Sterimol/B3: 3.47614
Sterimol/B4: 4.70561	Sterimol/L: 21.0918

Surface and Volume Properties
Accessible surface: 600.616	Positive charged surface: 359.808	Negative charged surface: 240.808	Volume: 311.875
Hydrophobic surface: 453.999	Hydrophilic surface: 146.617

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.