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MMsINC code: MMs01521007

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1052 kcal/mol

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

Topological Properties
Globularity: 0.0957737	Sterimol/B1: 3.03757	Sterimol/B2: 3.90369	Sterimol/B3: 5.00305
Sterimol/B4: 6.72072	Sterimol/L: 16.0482

Surface and Volume Properties
Accessible surface: 610.264	Positive charged surface: 356.322	Negative charged surface: 253.942	Volume: 327.75
Hydrophobic surface: 434.383	Hydrophilic surface: 175.881

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.