MMsINC Database Search


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MMsINC code: MMs02760127

Type: Neutral
Formula: C₁₇H₂₀Cl₂N₂O₂

SMILES:

Clc1cc(NC(=O)C2CC(=O)N(C2)C2CCCCC2)ccc1Cl

InChI:

InChI=1/C17H20Cl2N2O2/c18-14-7-6-12(9-15(14)19)20-17(23)11-8-16(22)21(10-11)13-4-2-1-3-5-13/h6-7,9,11,13H,1-5,8,10H2,(H,20,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9074 kcal/mol

Physical Properties
Molecular Weight: 355.265 g/mol	logS: -4.38051	SlogP: 4.1131	Reactive groups: 0

Topological Properties
Globularity: 0.0538126	Sterimol/B1: 3.57493	Sterimol/B2: 3.67937	Sterimol/B3: 4.2513
Sterimol/B4: 6.42012	Sterimol/L: 16.6904

Surface and Volume Properties
Accessible surface: 578.305	Positive charged surface: 327.499	Negative charged surface: 250.806	Volume: 319.875
Hydrophobic surface: 521.714	Hydrophilic surface: 56.591

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.