MMsINC Database Search


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MMsINC code: MMs01147932

Type: Neutral
Formula: C₂₂H₂₁ClFN₃O

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)N1CCC(CC1)C)-c1ccccc1F

InChI:

InChI=1/C22H21ClFN3O/c1-15-10-12-26(13-11-15)22(28)21-14-19(16-6-2-4-8-18(16)24)25-27(21)20-9-5-3-7-17(20)23/h2-9,14-15H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8565 kcal/mol

Physical Properties
Molecular Weight: 397.881 g/mol	logS: -6.42567	SlogP: 5.2039	Reactive groups: 0

Topological Properties
Globularity: 0.0777557	Sterimol/B1: 2.29	Sterimol/B2: 3.83137	Sterimol/B3: 5.02542
Sterimol/B4: 10.2327	Sterimol/L: 15.7003

Surface and Volume Properties
Accessible surface: 641.22	Positive charged surface: 366.992	Negative charged surface: 274.228	Volume: 367.75
Hydrophobic surface: 584.553	Hydrophilic surface: 56.667

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.