MMsINC Database Search


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MMsINC code: MMs01700611

Type: Neutral
Formula: C₂₁H₂₄ClFN₂O₄

SMILES:

Clc1cccc(F)c1C(=O)Nc1cc(OCC)c(N2CCOCC2)cc1OCC

InChI:

InChI=1/C21H24ClFN2O4/c1-3-28-18-13-17(25-8-10-27-11-9-25)19(29-4-2)12-16(18)24-21(26)20-14(22)6-5-7-15(20)23/h5-7,12-13H,3-4,8-11H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.04 kcal/mol

Physical Properties
Molecular Weight: 422.884 g/mol	logS: -5.35821	SlogP: 4.3654	Reactive groups: 0

Topological Properties
Globularity: 0.0728321	Sterimol/B1: 2.36319	Sterimol/B2: 3.53007	Sterimol/B3: 4.4937
Sterimol/B4: 12.1108	Sterimol/L: 17.5032

Surface and Volume Properties
Accessible surface: 702.793	Positive charged surface: 472.323	Negative charged surface: 230.47	Volume: 383.25
Hydrophobic surface: 599.591	Hydrophilic surface: 103.202

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

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Ions/Tautomers related molecules: no related molecules available.