MMsINC Database Search


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MMsINC code: MMs01181241

Type: Neutral
Formula: C₂₂H₁₈ClFN₂O₃

SMILES:

Clc1cc(F)ccc1CN(C(=O)c1cccnc1)Cc1cc2OCCOc2cc1

InChI:

InChI=1/C22H18ClFN2O3/c23-19-11-18(24)5-4-17(19)14-26(22(27)16-2-1-7-25-12-16)13-15-3-6-20-21(10-15)29-9-8-28-20/h1-7,10-12H,8-9,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.696 kcal/mol

Physical Properties
Molecular Weight: 412.848 g/mol	logS: -4.98155	SlogP: 5.0207	Reactive groups: 0

Topological Properties
Globularity: 0.109194	Sterimol/B1: 2.76568	Sterimol/B2: 3.24963	Sterimol/B3: 4.92302
Sterimol/B4: 10.2864	Sterimol/L: 15.4747

Surface and Volume Properties
Accessible surface: 610.145	Positive charged surface: 366.409	Negative charged surface: 243.736	Volume: 362.875
Hydrophobic surface: 540.52	Hydrophilic surface: 69.625

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.