MMsINC Database Search


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MMsINC code: MMs02929654

Type: Neutral
Formula: C₂₀H₁₈F₂N₄O₂

SMILES:

Fc1cc(ccc1)CNC(=O)c1n(nc(c1)C(=O)NCc1cc(F)ccc1)C

InChI:

InChI=1/C20H18F2N4O2/c1-26-18(20(28)24-12-14-5-3-7-16(22)9-14)10-17(25-26)19(27)23-11-13-4-2-6-15(21)8-13/h2-10H,11-12H2,1H3,(H,23,27)(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7446 kcal/mol

Physical Properties
Molecular Weight: 384.386 g/mol	logS: -4.43879	SlogP: 3.4503	Reactive groups: 0

Topological Properties
Globularity: 0.0439328	Sterimol/B1: 1.969	Sterimol/B2: 3.73637	Sterimol/B3: 3.7732
Sterimol/B4: 8.27321	Sterimol/L: 19.9771

Surface and Volume Properties
Accessible surface: 672.185	Positive charged surface: 384.329	Negative charged surface: 287.857	Volume: 348.5
Hydrophobic surface: 551.35	Hydrophilic surface: 120.835

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.