MMsINC Database Search


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MMsINC code: MMs00147046

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₃

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1

InChI:

InChI=1/C21H22ClN3O3/c22-16-1-5-19(6-2-16)25-14-15(13-20(25)26)21(27)23-17-3-7-18(8-4-17)24-9-11-28-12-10-24/h1-8,15H,9-14H2,(H,23,27)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.701 kcal/mol

Physical Properties
Molecular Weight: 399.878 g/mol	logS: -4.21783	SlogP: 3.1682	Reactive groups: 0

Topological Properties
Globularity: 0.0209101	Sterimol/B1: 2.54307	Sterimol/B2: 3.27031	Sterimol/B3: 3.43751
Sterimol/B4: 6.42645	Sterimol/L: 21.7717

Surface and Volume Properties
Accessible surface: 661.668	Positive charged surface: 408.61	Negative charged surface: 253.057	Volume: 368.125
Hydrophobic surface: 563.753	Hydrophilic surface: 97.915

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.