MMsINC Database Search


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MMsINC code: MMs00130298

Type: Neutral
Formula: C₁₈H₁₉ClFN₃O

SMILES:

Clc1cc(N2CCN(CC2)C(=O)Nc2ccc(F)cc2)c(cc1)C

InChI:

InChI=1/C18H19ClFN3O/c1-13-2-3-14(19)12-17(13)22-8-10-23(11-9-22)18(24)21-16-6-4-15(20)5-7-16/h2-7,12H,8-11H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.689 kcal/mol

Physical Properties
Molecular Weight: 347.821 g/mol	logS: -4.38253	SlogP: 4.14162	Reactive groups: 0

Topological Properties
Globularity: 0.0750502	Sterimol/B1: 1.96936	Sterimol/B2: 3.50971	Sterimol/B3: 3.88889
Sterimol/B4: 7.92027	Sterimol/L: 17.5307

Surface and Volume Properties
Accessible surface: 585.349	Positive charged surface: 329.966	Negative charged surface: 255.383	Volume: 317.375
Hydrophobic surface: 539.358	Hydrophilic surface: 45.991

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

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Ions/Tautomers related molecules: no related molecules available.