MMsINC Database Search


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MMsINC code: MMs01172589

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₂

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)NC(CC)C)-c1ccc(OC)cc1

InChI:

InChI=1/C21H22ClN3O2/c1-4-14(2)23-21(26)20-13-18(15-9-11-16(27-3)12-10-15)24-25(20)19-8-6-5-7-17(19)22/h5-14H,4H2,1-3H3,(H,23,26)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7652 kcal/mol

Physical Properties
Molecular Weight: 383.879 g/mol	logS: -5.87388	SlogP: 4.7296	Reactive groups: 0

Topological Properties
Globularity: 0.0664931	Sterimol/B1: 2.09141	Sterimol/B2: 2.51394	Sterimol/B3: 5.5562
Sterimol/B4: 10.783	Sterimol/L: 16.6168

Surface and Volume Properties
Accessible surface: 664.703	Positive charged surface: 394.583	Negative charged surface: 270.12	Volume: 368.75
Hydrophobic surface: 578.725	Hydrophilic surface: 85.978

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.