MMsINC Database Search


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MMsINC code: MMs01521010

Type: Neutral
Formula: C₁₇H₂₂ClN₃O₃

SMILES:

Clc1ccc(cc1)C1(NC(=O)N(CC(=O)NC(CCC)C)C1=O)C

InChI:

InChI=1/C17H22ClN3O3/c1-4-5-11(2)19-14(22)10-21-15(23)17(3,20-16(21)24)12-6-8-13(18)9-7-12/h6-9,11H,4-5,10H2,1-3H3,(H,19,22)(H,20,24)/t11-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0674 kcal/mol

Physical Properties
Molecular Weight: 351.834 g/mol	logS: -4.40787	SlogP: 2.7233	Reactive groups: 0

Topological Properties
Globularity: 0.059257	Sterimol/B1: 2.50324	Sterimol/B2: 3.84685	Sterimol/B3: 3.97671
Sterimol/B4: 6.75118	Sterimol/L: 18.1933

Surface and Volume Properties
Accessible surface: 614.517	Positive charged surface: 353.784	Negative charged surface: 260.732	Volume: 328.5
Hydrophobic surface: 438.399	Hydrophilic surface: 176.118

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.