MMsINC Database Search


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MMsINC code: MMs01438237

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₃

SMILES:

Clc1ccccc1-c1nc2c(cccc2)c(c1)C(OCC(=O)NC(CC)C)=O

InChI:

InChI=1/C22H21ClN2O3/c1-3-14(2)24-21(26)13-28-22(27)17-12-20(16-9-4-6-10-18(16)23)25-19-11-7-5-8-15(17)19/h4-12,14H,3,13H2,1-2H3,(H,24,26)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1786 kcal/mol

Physical Properties
Molecular Weight: 396.874 g/mol	logS: -6.51338	SlogP: 4.6267	Reactive groups: 0

Topological Properties
Globularity: 0.0519296	Sterimol/B1: 1.969	Sterimol/B2: 5.59193	Sterimol/B3: 6.93323
Sterimol/B4: 7.23502	Sterimol/L: 16.689

Surface and Volume Properties
Accessible surface: 684.386	Positive charged surface: 388.259	Negative charged surface: 288.095	Volume: 372.25
Hydrophobic surface: 561.598	Hydrophilic surface: 122.788

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.