MMsINC Database Search


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MMsINC code: MMs01523983

Type: Neutral
Formula: C₁₇H₂₂ClN₃O₃

SMILES:

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

InChI:

InChI=1/C17H22ClN3O3/c1-4-11(5-2)19-14(22)10-21-15(23)17(3,20-16(21)24)12-8-6-7-9-13(12)18/h6-9,11H,4-5,10H2,1-3H3,(H,19,22)(H,20,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2394 kcal/mol

Physical Properties
Molecular Weight: 351.834 g/mol	logS: -4.09442	SlogP: 2.7233	Reactive groups: 0

Topological Properties
Globularity: 0.197847	Sterimol/B1: 2.49783	Sterimol/B2: 4.01151	Sterimol/B3: 5.92713
Sterimol/B4: 6.91891	Sterimol/L: 13.3808

Surface and Volume Properties
Accessible surface: 582.169	Positive charged surface: 355.596	Negative charged surface: 226.573	Volume: 323.75
Hydrophobic surface: 427.452	Hydrophilic surface: 154.717

Pharmacophoric Properties
Hydrogen bond donors: 2	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.