MMsINC Database Search


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MMsINC code: MMs01918822

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₄

SMILES:

Clc1ccc(cc1)C1N(CCN(C)C)C(=O)C(O)=C1C(=O)c1cc(OC)ccc1

InChI:

InChI=1/C22H23ClN2O4/c1-24(2)11-12-25-19(14-7-9-16(23)10-8-14)18(21(27)22(25)28)20(26)15-5-4-6-17(13-15)29-3/h4-10,13,19,27H,11-12H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.997 kcal/mol

Physical Properties
Molecular Weight: 414.889 g/mol	logS: -4.54516	SlogP: 3.584	Reactive groups: 1

Topological Properties
Globularity: 0.134249	Sterimol/B1: 2.15006	Sterimol/B2: 5.59057	Sterimol/B3: 6.50892
Sterimol/B4: 6.61795	Sterimol/L: 18.1612

Surface and Volume Properties
Accessible surface: 663.414	Positive charged surface: 427.189	Negative charged surface: 236.225	Volume: 388.125
Hydrophobic surface: 543.686	Hydrophilic surface: 119.728

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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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