MMsINC Database Search


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MMsINC code: MMs00882647

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)C=1C(N(CCN(C)C)C(=O)C=1O)c1ccc(cc1)C

InChI:

InChI=1/C22H23ClN2O3/c1-14-4-6-15(7-5-14)19-18(20(26)16-8-10-17(23)11-9-16)21(27)22(28)25(19)13-12-24(2)3/h4-11,19,27H,12-13H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3702 kcal/mol

Physical Properties
Molecular Weight: 398.89 g/mol	logS: -4.9687	SlogP: 3.88382	Reactive groups: 1

Topological Properties
Globularity: 0.188475	Sterimol/B1: 2.15606	Sterimol/B2: 4.34096	Sterimol/B3: 5.19502
Sterimol/B4: 9.64391	Sterimol/L: 16.7664

Surface and Volume Properties
Accessible surface: 651.367	Positive charged surface: 393.94	Negative charged surface: 257.427	Volume: 379.875
Hydrophobic surface: 539.876	Hydrophilic surface: 111.491

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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