MMsINC Database Search


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MMsINC code: MMs01150887

Type: Neutral
Formula: C₂₀H₁₉ClFN₃O

SMILES:

Clc1ccc(-n2nc(cc2C(=O)NC(CC)C)-c2ccc(F)cc2)cc1

InChI:

InChI=1/C20H19ClFN3O/c1-3-13(2)23-20(26)19-12-18(14-4-8-16(22)9-5-14)24-25(19)17-10-6-15(21)7-11-17/h4-13H,3H2,1-2H3,(H,23,26)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3051 kcal/mol

Physical Properties
Molecular Weight: 371.843 g/mol	logS: -6.11848	SlogP: 4.8601	Reactive groups: 0

Topological Properties
Globularity: 0.0837738	Sterimol/B1: 2.06756	Sterimol/B2: 2.4934	Sterimol/B3: 5.51768
Sterimol/B4: 11.7509	Sterimol/L: 15.2439

Surface and Volume Properties
Accessible surface: 634.431	Positive charged surface: 316.381	Negative charged surface: 318.049	Volume: 345.625
Hydrophobic surface: 551.225	Hydrophilic surface: 83.206

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.