MMsINC Database Search


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MMsINC code: MMs01152766

Type: Neutral
Formula: C₂₂H₁₉ClF₂N₂O

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)N1CCCC1)-c1ccc(F)cc1F

InChI:

InChI=1/C22H19ClF2N2O/c1-14-18(22(28)26-10-2-3-11-26)13-21(15-4-6-16(23)7-5-15)27(14)20-9-8-17(24)12-19(20)25/h4-9,12-13H,2-3,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.263 kcal/mol

Physical Properties
Molecular Weight: 400.856 g/mol	logS: -6.17131	SlogP: 5.62032	Reactive groups: 0

Topological Properties
Globularity: 0.0721688	Sterimol/B1: 1.969	Sterimol/B2: 3.66138	Sterimol/B3: 4.11024
Sterimol/B4: 10.556	Sterimol/L: 15.9792

Surface and Volume Properties
Accessible surface: 626.656	Positive charged surface: 327.936	Negative charged surface: 298.721	Volume: 363.125
Hydrophobic surface: 589.98	Hydrophilic surface: 36.676

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.