MMsINC Database Search


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MMsINC code: MMs02168567

Type: Ionized
Formula: C₂₀H₂₁Cl₂N₂O₂+

SMILES:

Clc1ccccc1C(=O)c1cc(Cl)ccc1NC(=O)C[NH+]1CCCCC1

InChI:

InChI=1/C20H20Cl2N2O2/c21-14-8-9-18(23-19(25)13-24-10-4-1-5-11-24)16(12-14)20(26)15-6-2-3-7-17(15)22/h2-3,6-9,12H,1,4-5,10-11,13H2,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2565 kcal/mol

Physical Properties
Molecular Weight: 392.306 g/mol	logS: -5.75601	SlogP: 3.2317	Reactive groups: 0

Topological Properties
Globularity: 0.10706	Sterimol/B1: 2.85784	Sterimol/B2: 3.44119	Sterimol/B3: 5.52082
Sterimol/B4: 8.72948	Sterimol/L: 15.6404

Surface and Volume Properties
Accessible surface: 631.571	Positive charged surface: 349.879	Negative charged surface: 281.692	Volume: 361.75
Hydrophobic surface: 557.336	Hydrophilic surface: 74.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02168566
MAYBRIDGE-ZINC04336277