MMsINC Database Search


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MMsINC code: MMs02799359

Type: Neutral
Formula: C₂₁H₁₈FN₃O₃

SMILES:

Fc1cc(ccc1)C(=O)Nc1cnc(NC(=O)c2ccc(OC)cc2)cc1C

InChI:

InChI=1/C21H18FN3O3/c1-13-10-19(25-20(26)14-6-8-17(28-2)9-7-14)23-12-18(13)24-21(27)15-4-3-5-16(22)11-15/h3-12H,1-2H3,(H,24,27)(H,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110 kcal/mol

Physical Properties
Molecular Weight: 379.391 g/mol	logS: -4.88381	SlogP: 4.04232	Reactive groups: 0

Topological Properties
Globularity: 0.00773241	Sterimol/B1: 2.12573	Sterimol/B2: 2.20891	Sterimol/B3: 3.1972
Sterimol/B4: 7.45508	Sterimol/L: 22.4432

Surface and Volume Properties
Accessible surface: 653.062	Positive charged surface: 389.545	Negative charged surface: 263.518	Volume: 346.875
Hydrophobic surface: 556.787	Hydrophilic surface: 96.275

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.