MMsINC Database Search


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MMsINC code: MMs01544314

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₃

SMILES:

Clc1ccccc1C1(NC(=O)N(CC(=O)N(Cc2ccccc2)CC)C1=O)C

InChI:

InChI=1/C21H22ClN3O3/c1-3-24(13-15-9-5-4-6-10-15)18(26)14-25-19(27)21(2,23-20(25)28)16-11-7-8-12-17(16)22/h4-12H,3,13-14H2,1-2H3,(H,23,28)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9974 kcal/mol

Physical Properties
Molecular Weight: 399.878 g/mol	logS: -5.02558	SlogP: 3.7336	Reactive groups: 0

Topological Properties
Globularity: 0.102553	Sterimol/B1: 2.10442	Sterimol/B2: 3.32076	Sterimol/B3: 4.49016
Sterimol/B4: 9.02094	Sterimol/L: 16.5854

Surface and Volume Properties
Accessible surface: 636.634	Positive charged surface: 352.499	Negative charged surface: 284.135	Volume: 369.75
Hydrophobic surface: 500.614	Hydrophilic surface: 136.02

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.