MMsINC Database Search


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MMsINC code: MMs00352762

Type: Neutral
Formula: C₁₃H₁₅ClF₂N₂O

SMILES:

Clc1ccc(C(=O)N2CCN(CC2)CC)c(F)c1F

InChI:

InChI=1/C13H15ClF2N2O/c1-2-17-5-7-18(8-6-17)13(19)9-3-4-10(14)12(16)11(9)15/h3-4H,2,5-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0207 kcal/mol

Physical Properties
Molecular Weight: 288.725 g/mol	logS: -3.12321	SlogP: 2.3959	Reactive groups: 0

Topological Properties
Globularity: 0.113545	Sterimol/B1: 2.50263	Sterimol/B2: 3.57422	Sterimol/B3: 3.62386
Sterimol/B4: 6.24941	Sterimol/L: 14.3436

Surface and Volume Properties
Accessible surface: 480.702	Positive charged surface: 280.877	Negative charged surface: 199.825	Volume: 250
Hydrophobic surface: 426.767	Hydrophilic surface: 53.935

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00352763
ASINEX-ZINC04568650