MMsINC Database Search


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MMsINC code: MMs01205419

Type: Neutral
Formula: C₂₀H₁₉ClFN₃O₃

SMILES:

Clc1cc(N2C(=O)c3c(N(C(C(=O)NC(C)C)C)C2=O)cccc3)ccc1F

InChI:

InChI=1/C20H19ClFN3O3/c1-11(2)23-18(26)12(3)24-17-7-5-4-6-14(17)19(27)25(20(24)28)13-8-9-16(22)15(21)10-13/h4-12H,1-3H3,(H,23,26)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.518 kcal/mol

Physical Properties
Molecular Weight: 403.841 g/mol	logS: -5.73325	SlogP: 3.979	Reactive groups: 0

Topological Properties
Globularity: 0.127926	Sterimol/B1: 3.14865	Sterimol/B2: 3.39027	Sterimol/B3: 4.85852
Sterimol/B4: 9.83926	Sterimol/L: 15.4435

Surface and Volume Properties
Accessible surface: 636.772	Positive charged surface: 332.989	Negative charged surface: 303.782	Volume: 355.5
Hydrophobic surface: 512.674	Hydrophilic surface: 124.098

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.