MMsINC Database Search


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MMsINC code: MMs01024315

Type: Neutral
Formula: C₂₂H₂₀ClN₃O₃

SMILES:

Clc1ccc(N2CCN(CC2)C(=O)c2noc-3c2COc2c-3cc(cc2)C)cc1

InChI:

InChI=1/C22H20ClN3O3/c1-14-2-7-19-17(12-14)21-18(13-28-19)20(24-29-21)22(27)26-10-8-25(9-11-26)16-5-3-15(23)4-6-16/h2-7,12H,8-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=200.194 kcal/mol

Physical Properties
Molecular Weight: 409.873 g/mol	logS: -5.87105	SlogP: 4.42462	Reactive groups: 0

Topological Properties
Globularity: 0.0286659	Sterimol/B1: 2.45995	Sterimol/B2: 3.58485	Sterimol/B3: 3.86008
Sterimol/B4: 7.28672	Sterimol/L: 20.157

Surface and Volume Properties
Accessible surface: 652.269	Positive charged surface: 387.967	Negative charged surface: 264.302	Volume: 368.625
Hydrophobic surface: 571.615	Hydrophilic surface: 80.654

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.