MMsINC Database Search


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MMsINC code: MMs01122780

Type: Neutral
Formula: C₂₀H₁₈FN₃O

SMILES:

Fc1ccccc1-c1nn(c(c1)C(=O)NC1CC1)-c1ccc(cc1)C

InChI:

InChI=1/C20H18FN3O/c1-13-6-10-15(11-7-13)24-19(20(25)22-14-8-9-14)12-18(23-24)16-4-2-3-5-17(16)21/h2-7,10-12,14H,8-9H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3385 kcal/mol

Physical Properties
Molecular Weight: 335.382 g/mol	logS: -5.5543	SlogP: 3.87902	Reactive groups: 0

Topological Properties
Globularity: 0.0397494	Sterimol/B1: 2.28138	Sterimol/B2: 2.95319	Sterimol/B3: 3.09974
Sterimol/B4: 10.6363	Sterimol/L: 16.1444

Surface and Volume Properties
Accessible surface: 608.353	Positive charged surface: 348.54	Negative charged surface: 259.813	Volume: 324.375
Hydrophobic surface: 515.986	Hydrophilic surface: 92.367

Pharmacophoric Properties
Hydrogen bond donors: 1	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.