MMsINC Database Search


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MMsINC code: MMs02049409

Type: Neutral
Formula: C₁₇H₂₂ClN₃O₂

SMILES:

Clc1ccc(N2CC(NC(=O)N3CCCCCC3)CC2=O)cc1

InChI:

InChI=1/C17H22ClN3O2/c18-13-5-7-15(8-6-13)21-12-14(11-16(21)22)19-17(23)20-9-3-1-2-4-10-20/h5-8,14H,1-4,9-12H2,(H,19,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1804 kcal/mol

Physical Properties
Molecular Weight: 335.835 g/mol	logS: -3.10975	SlogP: 3.0309	Reactive groups: 0

Topological Properties
Globularity: 0.112693	Sterimol/B1: 3.17892	Sterimol/B2: 3.97128	Sterimol/B3: 4.99903
Sterimol/B4: 5.23348	Sterimol/L: 16.7368

Surface and Volume Properties
Accessible surface: 567.901	Positive charged surface: 353.181	Negative charged surface: 214.72	Volume: 315.625
Hydrophobic surface: 507.776	Hydrophilic surface: 60.125

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.