MMsINC Database Search


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MMsINC code: MMs02612368

Type: Neutral
Formula: C₂₀H₁₈F₂N₄O₂

SMILES:

Fc1cc(F)ccc1NC(=O)N1CCN(CC1)C(=O)c1cc2[nH]ccc2cc1

InChI:

InChI=1/C20H18F2N4O2/c21-15-3-4-17(16(22)12-15)24-20(28)26-9-7-25(8-10-26)19(27)14-2-1-13-5-6-23-18(13)11-14/h1-6,11-12,23H,7-10H2,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.042 kcal/mol

Physical Properties
Molecular Weight: 384.386 g/mol	logS: -4.18538	SlogP: 3.436	Reactive groups: 0

Topological Properties
Globularity: 0.0361407	Sterimol/B1: 2.22723	Sterimol/B2: 4.4485	Sterimol/B3: 4.74446
Sterimol/B4: 5.86015	Sterimol/L: 18.3441

Surface and Volume Properties
Accessible surface: 609.893	Positive charged surface: 352.526	Negative charged surface: 252.403	Volume: 335.25
Hydrophobic surface: 494.399	Hydrophilic surface: 115.494

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.