MMsINC Database Search


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MMsINC code: MMs00367138

Type: Neutral
Formula: C₁₇H₂₁ClN₂O₂

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)N2CCC(CC2)C)cc1

InChI:

InChI=1/C17H21ClN2O2/c1-12-6-8-19(9-7-12)17(22)13-10-16(21)20(11-13)15-4-2-14(18)3-5-15/h2-5,12-13H,6-11H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.216 kcal/mol

Physical Properties
Molecular Weight: 320.82 g/mol	logS: -3.33846	SlogP: 2.9514	Reactive groups: 0

Topological Properties
Globularity: 0.0744485	Sterimol/B1: 3.21619	Sterimol/B2: 3.68596	Sterimol/B3: 3.84365
Sterimol/B4: 4.54143	Sterimol/L: 18.0295

Surface and Volume Properties
Accessible surface: 553.379	Positive charged surface: 339.249	Negative charged surface: 214.13	Volume: 302.25
Hydrophobic surface: 472.931	Hydrophilic surface: 80.448

Pharmacophoric Properties
Hydrogen bond donors: 0	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.