MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01197882

Type: Neutral
Formula: C₂₂H₂₀ClFN₄O

SMILES:

Clc1ccc(cc1)C(=O)N1CCN(CC1)c1nc(nc(c1)C)-c1cc(F)ccc1

InChI:

InChI=1/C22H20ClFN4O/c1-15-13-20(26-21(25-15)17-3-2-4-19(24)14-17)27-9-11-28(12-10-27)22(29)16-5-7-18(23)8-6-16/h2-8,13-14H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.424 kcal/mol

Physical Properties
Molecular Weight: 410.88 g/mol	logS: -6.53805	SlogP: 4.20692	Reactive groups: 0

Topological Properties
Globularity: 0.0618779	Sterimol/B1: 2.01035	Sterimol/B2: 3.90542	Sterimol/B3: 4.59336
Sterimol/B4: 9.76511	Sterimol/L: 19.4085

Surface and Volume Properties
Accessible surface: 664.477	Positive charged surface: 361.643	Negative charged surface: 297.894	Volume: 376.25
Hydrophobic surface: 600.117	Hydrophilic surface: 64.36

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.