MMsINC Database Search


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MMsINC code: MMs03011768

Type: Neutral
Formula: C₂₀H₁₈FN₃O

SMILES:

Fc1ccc(NC(=O)C(NCc2ncccc2)c2ccccc2)cc1

InChI:

InChI=1/C20H18FN3O/c21-16-9-11-17(12-10-16)24-20(25)19(15-6-2-1-3-7-15)23-14-18-8-4-5-13-22-18/h1-13,19,23H,14H2,(H,24,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.014 kcal/mol

Physical Properties
Molecular Weight: 335.382 g/mol	logS: -4.07947	SlogP: 4.0522	Reactive groups: 0

Topological Properties
Globularity: 0.108941	Sterimol/B1: 2.48716	Sterimol/B2: 3.31666	Sterimol/B3: 4.40779
Sterimol/B4: 9.46025	Sterimol/L: 16.5467

Surface and Volume Properties
Accessible surface: 608.706	Positive charged surface: 356.017	Negative charged surface: 252.689	Volume: 324.625
Hydrophobic surface: 553.458	Hydrophilic surface: 55.248

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.