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MMsINC code: MMs02166634

Type: Neutral
Formula: C₂₀H₁₇ClF₂N₄O

SMILES:

Clc1cc2nccc(N3CCN(CC3)C(=O)Nc3cc(F)ccc3F)c2cc1

InChI:

InChI=1/C20H17ClF2N4O/c21-13-1-3-15-17(11-13)24-6-5-19(15)26-7-9-27(10-8-26)20(28)25-18-12-14(22)2-4-16(18)23/h1-6,11-12H,7-10H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.843 kcal/mol

Physical Properties
Molecular Weight: 402.832 g/mol	logS: -5.10558	SlogP: 4.5205	Reactive groups: 0

Topological Properties
Globularity: 0.0697205	Sterimol/B1: 3.84795	Sterimol/B2: 3.87917	Sterimol/B3: 4.61788
Sterimol/B4: 4.86176	Sterimol/L: 19.9483

Surface and Volume Properties
Accessible surface: 628.352	Positive charged surface: 350.46	Negative charged surface: 273.315	Volume: 346.5
Hydrophobic surface: 563.036	Hydrophilic surface: 65.316

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.