MMsINC Database Search


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MMsINC code: MMs00499556

Type: Neutral
Formula: C₂₀H₁₈FN₃O

SMILES:

Fc1ccc(NC(=O)c2cccnc2NCCc2ccccc2)cc1

InChI:

InChI=1/C20H18FN3O/c21-16-8-10-17(11-9-16)24-20(25)18-7-4-13-22-19(18)23-14-12-15-5-2-1-3-6-15/h1-11,13H,12,14H2,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3411 kcal/mol

Physical Properties
Molecular Weight: 335.382 g/mol	logS: -4.3288	SlogP: 4.12757	Reactive groups: 0

Topological Properties
Globularity: 0.0405436	Sterimol/B1: 3.60343	Sterimol/B2: 3.69246	Sterimol/B3: 4.29351
Sterimol/B4: 7.82882	Sterimol/L: 18.2026

Surface and Volume Properties
Accessible surface: 614.039	Positive charged surface: 362.939	Negative charged surface: 251.1	Volume: 323.125
Hydrophobic surface: 563.114	Hydrophilic surface: 50.925

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