MMsINC Database Search


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MMsINC code: MMs00999948

Type: Neutral
Formula: C₂₄H₂₀ClFN₄

SMILES:

Clc1ccccc1N1CCN(CC1)c1nc(nc2c1cccc2)-c1ccccc1F

InChI:

InChI=1/C24H20ClFN4/c25-19-9-3-6-12-22(19)29-13-15-30(16-14-29)24-18-8-2-5-11-21(18)27-23(28-24)17-7-1-4-10-20(17)26/h1-12H,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=199.922 kcal/mol

Physical Properties
Molecular Weight: 418.903 g/mol	logS: -7.95861	SlogP: 5.4159	Reactive groups: 0

Topological Properties
Globularity: 0.036106	Sterimol/B1: 2.47007	Sterimol/B2: 3.56461	Sterimol/B3: 3.59524
Sterimol/B4: 10.7661	Sterimol/L: 18.1357

Surface and Volume Properties
Accessible surface: 666.552	Positive charged surface: 376.288	Negative charged surface: 280.559	Volume: 389
Hydrophobic surface: 622.989	Hydrophilic surface: 43.563

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: 0

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Ions/Tautomers related molecules: no related molecules available.