MMsINC Database Search


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MMsINC code: MMs00677718

Type: Neutral
Formula: C₂₂H₂₂ClFN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)C=1C(N(CCCN(C)C)C(=O)C=1O)c1ccc(F)cc1

InChI:

InChI=1/C22H22ClFN2O3/c1-25(2)12-3-13-26-19(14-6-10-17(24)11-7-14)18(21(28)22(26)29)20(27)15-4-8-16(23)9-5-15/h4-11,19,28H,3,12-13H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2871 kcal/mol

Physical Properties
Molecular Weight: 416.88 g/mol	logS: -4.99153	SlogP: 4.1046	Reactive groups: 1

Topological Properties
Globularity: 0.135006	Sterimol/B1: 3.49115	Sterimol/B2: 4.57066	Sterimol/B3: 5.47739
Sterimol/B4: 6.65085	Sterimol/L: 17.8379

Surface and Volume Properties
Accessible surface: 666.806	Positive charged surface: 391.352	Negative charged surface: 275.454	Volume: 385.125
Hydrophobic surface: 558.056	Hydrophilic surface: 108.75

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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